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@article{DBLP:journals/jcheminf/AbbasiSPSMSBROA22,
  author       = {Maryam Abbasi and
                  Beatriz P. Santos and
                  Tiago C. Pereira and
                  Raul Sofia and
                  Nelson R. C. Monteiro and
                  Carlos J. V. Sim{\~{o}}es and
                  Rui M. M. Brito and
                  Bernardete Ribeiro and
                  Jos{\'{e}} Lu{\'{\i}}s Oliveira and
                  Joel P. Arrais},
  title        = {Designing optimized drug candidates with Generative Adversarial Network},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {40},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00623-6},
  doi          = {10.1186/S13321-022-00623-6},
  timestamp    = {Tue, 07 May 2024 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/AbbasiSPSMSBROA22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/AbbasiSPSMSBROA22a,
  author       = {Maryam Abbasi and
                  Beatriz P. Santos and
                  Tiago C. Pereira and
                  Raul Sofa and
                  Nelson R. C. Monteiro and
                  Carlos J. V. Sim{\~{o}}es and
                  Rui M. M. Brito and
                  Bernardete Ribeiro and
                  Jos{\'{e}} Lu{\'{\i}}s Oliveira and
                  Joel P. Arrais},
  title        = {Correction to: Designing optimized drug candidates with Generative
                  Adversarial Network},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {53},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00631-6},
  doi          = {10.1186/S13321-022-00631-6},
  timestamp    = {Wed, 08 Nov 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/AbbasiSPSMSBROA22a.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/AdasmeBAS22,
  author       = {Melissa F. Adasme and
                  Sarah Naomi Bolz and
                  Ali Al{-}Fatlawi and
                  Michael Schroeder},
  title        = {Decomposing compounds enables reconstruction of interaction fingerprints
                  for structure-based drug screening},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {17},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00592-w},
  doi          = {10.1186/S13321-022-00592-W},
  timestamp    = {Sat, 09 Apr 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/AdasmeBAS22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/AhnLK22,
  author       = {Sangjin Ahn and
                  Si Eun Lee and
                  Mi{-}Hyun Kim},
  title        = {Random-forest model for drug-target interaction prediction via Kullbeck-Leibler
                  divergence},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {67},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00644-1},
  doi          = {10.1186/S13321-022-00644-1},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/AhnLK22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/AhnLK22a,
  author       = {Sangjin Ahn and
                  Si Eun Lee and
                  Mi{-}Hyun Kim},
  title        = {Correction : Random-forest model for drug-target interaction prediction
                  via Kullback-Leibler divergence},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {76},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00653-0},
  doi          = {10.1186/S13321-022-00653-0},
  timestamp    = {Mon, 05 Dec 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/AhnLK22a.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/AmmarCEW22,
  author       = {Ammar Ammar and
                  Rachel Cavill and
                  Chris T. A. Evelo and
                  Egon L. Willighagen},
  title        = {PSnpBind: a database of mutated binding site protein-ligand complexes
                  constructed using a multithreaded virtual screening workflow},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {8},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-021-00573-5},
  doi          = {10.1186/S13321-021-00573-5},
  timestamp    = {Tue, 16 Aug 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/AmmarCEW22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/ArshadiSFY22,
  author       = {Arash Keshavarzi Arshadi and
                  Milad Salem and
                  Arash Firouzbakht and
                  Jiann{-}Shiun Yuan},
  title        = {MolData, a molecular benchmark for disease and target based machine
                  learning},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {10},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00590-y},
  doi          = {10.1186/S13321-022-00590-Y},
  timestamp    = {Tue, 16 Aug 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/ArshadiSFY22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/AshH22,
  author       = {Jeremy R. Ash and
                  Jacqueline M. Hughes{-}Oliver},
  title        = {Confidence bands and hypothesis tests for hit enrichment curves},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {50},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00629-0},
  doi          = {10.1186/S13321-022-00629-0},
  timestamp    = {Mon, 28 Aug 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/AshH22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/BajorathCDGGLMM22,
  author       = {J{\"{u}}rgen Bajorath and
                  Ana L. Ch{\'{a}}vez{-}Hern{\'{a}}ndez and
                  Miquel Duran{-}Frigola and
                  Eli Fern{\'{a}}ndez{-}de Gortari and
                  Johann Gasteiger and
                  Edgar L{\'{o}}pez{-}L{\'{o}}pez and
                  Gerald M. Maggiora and
                  Jos{\'{e}} L. Medina{-}Franco and
                  Oscar M{\'{e}}ndez{-}Lucio and
                  Jordi Mestres and
                  Ram{\'{o}}n Alain Miranda{-}Quintana and
                  Tudor I. Oprea and
                  Fabien Plisson and
                  Fernando D. Prieto{-}Mart{\'{\i}}nez and
                  Raquel Rodr{\'{\i}}guez{-}P{\'{e}}rez and
                  Paola Rond{\'{o}}n{-}Villarreal and
                  Fernanda I. Sald{\'{\i}}var{-}Gonz{\'{a}}lez and
                  Norberto S{\'{a}}nchez{-}Cruz and
                  Marilia Valli},
  title        = {Chemoinformatics and artificial intelligence colloquium: progress
                  and challenges in developing bioactive compounds},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {82},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00661-0},
  doi          = {10.1186/S13321-022-00661-0},
  timestamp    = {Mon, 05 Feb 2024 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/BajorathCDGGLMM22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/BoldiniFKS22,
  author       = {Davide Boldini and
                  Lukas Friedrich and
                  Daniel Kuhn and
                  Stephan A. Sieber},
  title        = {Tuning gradient boosting for imbalanced bioassay modelling with custom
                  loss functions},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {80},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00657-w},
  doi          = {10.1186/S13321-022-00657-W},
  timestamp    = {Wed, 23 Nov 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/BoldiniFKS22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/BonanniPR22,
  author       = {Davide Bonanni and
                  Luca Pinzi and
                  Giulio Rastelli},
  title        = {Development of machine learning classifiers to predict compound activity
                  on prostate cancer cell lines},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {77},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00647-y},
  doi          = {10.1186/S13321-022-00647-Y},
  timestamp    = {Tue, 07 May 2024 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/BonanniPR22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/BrammerBKHHS22,
  author       = {Jan C. Brammer and
                  Gerd Blanke and
                  Claudia Kellner and
                  Alexander Hoffmann and
                  Sonja Herres{-}Pawlis and
                  Ulrich Schatzschneider},
  title        = {{TUCAN:} {A} molecular identifier and descriptor applicable to the
                  whole periodic table from hydrogen to oganesson},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {66},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00640-5},
  doi          = {10.1186/S13321-022-00640-5},
  timestamp    = {Wed, 05 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/BrammerBKHHS22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/BrayDSBGD22,
  author       = {Simon Bray and
                  Tim Dudgeon and
                  Rachael Skyner and
                  Rolf Backofen and
                  Bj{\"{o}}rn A. Gr{\"{u}}ning and
                  Frank von Delft},
  title        = {Galaxy workflows for fragment-based virtual screening: a case study
                  on the SARS-CoV-2 main protease},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {22},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00588-6},
  doi          = {10.1186/S13321-022-00588-6},
  timestamp    = {Mon, 13 Jun 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/BrayDSBGD22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/BrinkhausRZS22,
  author       = {Henning Otto Brinkhaus and
                  Kohulan Rajan and
                  Achim Zielesny and
                  Christoph Steinbeck},
  title        = {RanDepict: Random chemical structure depiction generator},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {31},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00609-4},
  doi          = {10.1186/S13321-022-00609-4},
  timestamp    = {Mon, 26 Jun 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/BrinkhausRZS22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/BrinkhausZSR22,
  author       = {Henning Otto Brinkhaus and
                  Achim Zielesny and
                  Christoph Steinbeck and
                  Kohulan Rajan},
  title        = {{DECIMER} - hand-drawn molecule images dataset},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {36},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00620-9},
  doi          = {10.1186/S13321-022-00620-9},
  timestamp    = {Wed, 07 Dec 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/BrinkhausZSR22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/ChadiMA22,
  author       = {Mohamed{-}Amine Chadi and
                  Hajar Mousannif and
                  Ahmed Aamouche},
  title        = {Conditional reduction of the loss value versus reinforcement learning
                  for biassing a de-novo drug design generator},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {65},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00643-2},
  doi          = {10.1186/S13321-022-00643-2},
  timestamp    = {Sun, 12 Feb 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/ChadiMA22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/ChiesaK22,
  author       = {Luca Chiesa and
                  Esther Kellenberger},
  title        = {One class classification for the detection of {\(\beta\)}2 adrenergic
                  receptor agonists using single-ligand dynamic interaction data},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {74},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00654-z},
  doi          = {10.1186/S13321-022-00654-Z},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/ChiesaK22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/ChoiZMBP22,
  author       = {Jong Youl Choi and
                  Pei Zhang and
                  Kshitij Mehta and
                  Andrew E. Blanchard and
                  Massimiliano Lupo Pasini},
  title        = {Scalable training of graph convolutional neural networks for fast
                  and accurate predictions of {HOMO-LUMO} gap in molecules},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {70},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00652-1},
  doi          = {10.1186/S13321-022-00652-1},
  timestamp    = {Mon, 26 Jun 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/ChoiZMBP22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/CoupryP22,
  author       = {Damien E. Coupry and
                  Peter Pog{\'{a}}ny},
  title        = {Application of deep metric learning to molecular graph similarity},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {11},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00595-7},
  doi          = {10.1186/S13321-022-00595-7},
  timestamp    = {Tue, 21 Mar 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/CoupryP22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/DolciamiVKMAA22,
  author       = {Daniela Dolciami and
                  Eloy D. Villasclaras{-}Fern{\'{a}}ndez and
                  Christos C. Kannas and
                  Mirco Meniconi and
                  Bissan Al{-}Lazikani and
                  Albert A. Antolin},
  title        = {canSAR chemistry registration and standardization pipeline},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {28},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00606-7},
  doi          = {10.1186/S13321-022-00606-7},
  timestamp    = {Mon, 13 Jun 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/DolciamiVKMAA22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/Ferro-CostasMF22,
  author       = {David Ferro{-}Costas and
                  Irea Mosquera{-}Lois and
                  Antonio Fern{\'{a}}ndez{-}Ramos},
  title        = {Correction to: TorsiFlex: an automatic generator of torsional conformers.
                  Application to the twenty proteinogenic amino acids},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {13},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00585-9},
  doi          = {10.1186/S13321-022-00585-9},
  timestamp    = {Fri, 01 Apr 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/Ferro-CostasMF22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/FuziMMHE22,
  author       = {Barbara F{\"{u}}zi and
                  Rahuman S. Malik{-}Sheriff and
                  Emma J. Manners and
                  Henning Hermjakob and
                  Gerhard F. Ecker},
  title        = {{KNIME} workflow for retrieving causal drug and protein interactions,
                  building networks, and performing topological enrichment analysis
                  demonstrated by a {DILI} case study},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {37},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00615-6},
  doi          = {10.1186/S13321-022-00615-6},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/FuziMMHE22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/Garay-RuizB22,
  author       = {Diego Garay{-}Ruiz and
                  Carles Bo},
  title        = {Chemical reaction network knowledge graphs: the OntoRXN ontology},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {29},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00610-x},
  doi          = {10.1186/S13321-022-00610-X},
  timestamp    = {Sun, 02 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/Garay-RuizB22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/GarciaGBO22,
  author       = {Constantino A. Garc{\'{\i}}a and
                  Alberto Gil{-}de{-}la{-}Fuente and
                  Coral Barbas and
                  Abraham Otero},
  title        = {Probabilistic metabolite annotation using retention time prediction
                  and meta-learned projections},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {33},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00613-8},
  doi          = {10.1186/S13321-022-00613-8},
  timestamp    = {Tue, 21 Mar 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/GarciaGBO22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/GrimbergTTGGPA22,
  author       = {Hadar Grimberg and
                  Vinay S. Tiwari and
                  Benjamin Tam and
                  Lihi Gur{-}Arie and
                  Daniela Gingold and
                  Lea Polachek and
                  Barak Akabayov},
  title        = {Machine learning approaches to optimize small-molecule inhibitors
                  for {RNA} targeting},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {4},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00583-x},
  doi          = {10.1186/S13321-022-00583-X},
  timestamp    = {Sun, 02 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/GrimbergTTGGPA22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/GustavoV22,
  author       = {Michael Freitas Gustavo and
                  Toon Verstraelen},
  title        = {GloMPO (Globally Managed Parallel Optimization): a tool for expensive,
                  black-box optimizations, application to ReaxFF reparameterizations},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {7},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00581-z},
  doi          = {10.1186/S13321-022-00581-Z},
  timestamp    = {Tue, 15 Mar 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/GustavoV22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/He22,
  author       = {Kedan He},
  title        = {Pharmacological affinity fingerprints derived from bioactivity data
                  for the identification of designer drugs},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {35},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00607-6},
  doi          = {10.1186/S13321-022-00607-6},
  timestamp    = {Mon, 13 Jun 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/He22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/He22a,
  author       = {Kedan He},
  title        = {Correction to: Pharmacological affinity fingerprints derived from
                  bioactivity data for the identification of designer drugs},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {42},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00625-4},
  doi          = {10.1186/S13321-022-00625-4},
  timestamp    = {Thu, 25 Aug 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/He22a.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/HeNTCPBE22,
  author       = {Jiazhen He and
                  Eva Nittinger and
                  Christian Tyrchan and
                  Werngard Czechtizky and
                  Atanas Patronov and
                  Esben Jannik Bjerrum and
                  Ola Engkvist},
  title        = {Transformer-based molecular optimization beyond matched molecular
                  pairs},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {18},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00599-3},
  doi          = {10.1186/S13321-022-00599-3},
  timestamp    = {Wed, 27 Apr 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/HeNTCPBE22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/HuangLWLLTL22,
  author       = {Mengting Huang and
                  Chaofeng Lou and
                  Zengrui Wu and
                  Weihua Li and
                  Philip W. Lee and
                  Yun Tang and
                  Guixia Liu},
  title        = {In silico prediction of UGT-mediated metabolism in drug-like molecules
                  via graph neural network},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {46},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00626-3},
  doi          = {10.1186/S13321-022-00626-3},
  timestamp    = {Tue, 27 Jun 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/HuangLWLLTL22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/HumerHMWHHHS22,
  author       = {Christina Humer and
                  Henry Heberle and
                  Floriane Montanari and
                  Thomas Wolf and
                  Florian Huber and
                  Ryan Henderson and
                  Julian Heinrich and
                  Marc Streit},
  title        = {ChemInformatics Model Explorer {(CIME):} exploratory analysis of chemical
                  model explanations},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {21},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00600-z},
  doi          = {10.1186/S13321-022-00600-Z},
  timestamp    = {Thu, 02 Jun 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/HumerHMWHHHS22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/IsamuraL22,
  author       = {Bienfait Kabuyaya Isamura and
                  Kevin A. Lobb},
  title        = {{AMADAR:} a python-based package for large scale prediction of Diels-Alder
                  transition state geometries and {IRC} path analysis},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {39},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00618-3},
  doi          = {10.1186/S13321-022-00618-3},
  timestamp    = {Tue, 21 Mar 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/IsamuraL22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/KerstjensW22,
  author       = {Alan Kerstjens and
                  Hans De Winter},
  title        = {{LEADD:} Lamarckian evolutionary algorithm for de novo drug design},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {3},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00582-y},
  doi          = {10.1186/S13321-022-00582-Y},
  timestamp    = {Tue, 16 Aug 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/KerstjensW22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/KhondakerGKFN22,
  author       = {Rubaiyat Mohammad Khondaker and
                  Stephen Gow and
                  Samantha Kanza and
                  Jeremy G. Frey and
                  Mahesan Niranjan},
  title        = {Robustness under parameter and problem domain alterations of Bayesian
                  optimization methods for chemical reactions},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {59},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00641-4},
  doi          = {10.1186/S13321-022-00641-4},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/KhondakerGKFN22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/KimKKRA22,
  author       = {Hwanhee Kim and
                  Soohyun Ko and
                  Byung Ju Kim and
                  Sung Jin Ryu and
                  Jaegyoon Ahn},
  title        = {Predicting chemical structure using reinforcement learning with a
                  stack-augmented conditional variational autoencoder},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {83},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00666-9},
  doi          = {10.1186/S13321-022-00666-9},
  timestamp    = {Thu, 05 Jan 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/KimKKRA22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/KimN22,
  author       = {Eunyoung Kim and
                  Hojung Nam},
  title        = {DeSIDE-DDI: interpretable prediction of drug-drug interactions using
                  drug-induced gene expressions},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {9},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00589-5},
  doi          = {10.1186/S13321-022-00589-5},
  timestamp    = {Fri, 01 Apr 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/KimN22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/KochnevD22,
  author       = {Yuri Kochnev and
                  Jacob D. Durrant},
  title        = {FPocketWeb: protein pocket hunting in a web browser},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {58},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00637-0},
  doi          = {10.1186/S13321-022-00637-0},
  timestamp    = {Mon, 28 Aug 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/KochnevD22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/KongZLYYZWQY22,
  author       = {Yue Kong and
                  Xiaoman Zhao and
                  Ruizi Liu and
                  Zhenwu Yang and
                  Hongyan Yin and
                  Bowen Zhao and
                  Jinling Wang and
                  Bingjie Qin and
                  Aixia Yan},
  title        = {Integrating concept of pharmacophore with graph neural networks for
                  chemical property prediction and interpretation},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {52},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00634-3},
  doi          = {10.1186/S13321-022-00634-3},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/KongZLYYZWQY22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/KumarA22,
  author       = {Neeraj Kumar and
                  Vishal Acharya},
  title        = {Machine intelligence-driven framework for optimized hit selection
                  in virtual screening},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {48},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00630-7},
  doi          = {10.1186/S13321-022-00630-7},
  timestamp    = {Sun, 02 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/KumarA22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/KwonLCK22,
  author       = {Youngchun Kwon and
                  Dongseon Lee and
                  Youn{-}Suk Choi and
                  Seokho Kang},
  title        = {Uncertainty-aware prediction of chemical reaction yields with graph
                  neural networks},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {2},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-021-00579-z},
  doi          = {10.1186/S13321-021-00579-Z},
  timestamp    = {Tue, 27 Dec 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/KwonLCK22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/LaiSSS22,
  author       = {Adelene Lai and
                  Jonas Schaub and
                  Christoph Steinbeck and
                  Emma Schymanski},
  title        = {An algorithm to classify homologous series within compound datasets},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {85},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00663-y},
  doi          = {10.1186/S13321-022-00663-Y},
  timestamp    = {Mon, 28 Aug 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/LaiSSS22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/LangevinVB22,
  author       = {Maxime Langevin and
                  Rodolphe Vuilleumier and
                  Marc Bianciotto},
  title        = {Explaining and avoiding failure modes in goal-directed generation
                  of small molecules},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {20},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00601-y},
  doi          = {10.1186/S13321-022-00601-Y},
  timestamp    = {Wed, 27 Apr 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/LangevinVB22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/LeeN22,
  author       = {Ingoo Lee and
                  Hojung Nam},
  title        = {Sequence-based prediction of protein binding regions and drug-target
                  interactions},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {5},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00584-w},
  doi          = {10.1186/S13321-022-00584-W},
  timestamp    = {Tue, 16 Aug 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/LeeN22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/LinCCZWX22,
  author       = {Shenggeng Lin and
                  Weizhi Chen and
                  Gengwang Chen and
                  Songchi Zhou and
                  Dong{-}Qing Wei and
                  Yi Xiong},
  title        = {{MDDI-SCL:} predicting multi-type drug-drug interactions via supervised
                  contrastive learning},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {81},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00659-8},
  doi          = {10.1186/S13321-022-00659-8},
  timestamp    = {Wed, 23 Nov 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/LinCCZWX22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/LinTC22,
  author       = {Min Htoo Lin and
                  Zhengkai Tu and
                  Connor W. Coley},
  title        = {Improving the performance of models for one-step retrosynthesis through
                  re-ranking},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {15},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00594-8},
  doi          = {10.1186/S13321-022-00594-8},
  timestamp    = {Fri, 01 Apr 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/LinTC22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/LiuHSKIRDCH22,
  author       = {Chengyou Liu and
                  Andrew M. Hogan and
                  Hunter Sturm and
                  Mohd Wasif Khan and
                  Md. Mohaiminul Islam and
                  A. S. M. Zisanur Rahman and
                  Rebecca L. Davis and
                  Silvia T. Cardona and
                  Pingzhao Hu},
  title        = {Deep learning-driven prediction of drug mechanism of action from large-scale
                  chemical-genetic interaction profiles},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {12},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00596-6},
  doi          = {10.1186/S13321-022-00596-6},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/LiuHSKIRDCH22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/LjonchevaSKD22,
  author       = {Milka Ljoncheva and
                  Tomaz Stepisnik and
                  Tina Kosjek and
                  Saso Dzeroski},
  title        = {Machine learning for identification of silylated derivatives from
                  mass spectra},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {62},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00636-1},
  doi          = {10.1186/S13321-022-00636-1},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/LjonchevaSKD22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/LuLSYZZLCXW22,
  author       = {Chong Lu and
                  Shien Liu and
                  Weihua Shi and
                  Jun Yu and
                  Zhou Zhou and
                  Xiaoxiao Zhang and
                  Xiaoli Lu and
                  Faji Cai and
                  Ning Xia and
                  Yikai Wang},
  title        = {Systemic evolutionary chemical space exploration for drug discovery},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {19},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00598-4},
  doi          = {10.1186/S13321-022-00598-4},
  timestamp    = {Thu, 20 Apr 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/LuLSYZZLCXW22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/LukashinaKSVS22,
  author       = {Nina Lukashina and
                  Elena Kartysheva and
                  Ola Spjuth and
                  Elizaveta Virko and
                  Aleksei Shpilman},
  title        = {SimVec: predicting polypharmacy side effects for new drugs},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {49},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00632-5},
  doi          = {10.1186/S13321-022-00632-5},
  timestamp    = {Mon, 26 Jun 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/LukashinaKSVS22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/MargulisSLBBN22,
  author       = {Eitan Margulis and
                  Yuli Slavutsky and
                  Tatjana Lang and
                  Maik Behrens and
                  Yuval Benjamini and
                  Masha Y. Niv},
  title        = {BitterMatch: recommendation systems for matching molecules with bitter
                  taste receptors},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {45},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00612-9},
  doi          = {10.1186/S13321-022-00612-9},
  timestamp    = {Sun, 02 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/MargulisSLBBN22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/McKayYS22,
  author       = {Brendan D. McKay and
                  Mehmet Aziz Yirik and
                  Christoph Steinbeck},
  title        = {Surge: a fast open-source chemical graph generator},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {24},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00604-9},
  doi          = {10.1186/S13321-022-00604-9},
  timestamp    = {Mon, 28 Aug 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/McKayYS22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/MullerFS22,
  author       = {Stefan M{\"{u}}ller and
                  Christoph Flamm and
                  Peter F. Stadler},
  title        = {What makes a reaction network "chemical"?},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {63},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00621-8},
  doi          = {10.1186/S13321-022-00621-8},
  timestamp    = {Mon, 05 Dec 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/MullerFS22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/MusazadeJH22,
  author       = {Fidan Musazade and
                  Narmin Jamalova and
                  Jamaladdin Hasanov},
  title        = {Review of techniques and models used in optical chemical structure
                  recognition in images and scanned documents},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {61},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00642-3},
  doi          = {10.1186/S13321-022-00642-3},
  timestamp    = {Wed, 05 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/MusazadeJH22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/NagaMME22,
  author       = {Doha Naga and
                  Wolfgang Muster and
                  Eunice Musvasva and
                  Gerhard F. Ecker},
  title        = {Off-targetP {ML:} an open source machine learning framework for off-target
                  panel safety assessment of small molecules},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {27},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00603-w},
  doi          = {10.1186/S13321-022-00603-W},
  timestamp    = {Tue, 16 Aug 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/NagaMME22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/PlyerMPSV22,
  author       = {Louis Plyer and
                  Gilles Marcou and
                  C{\'{e}}line Perves and
                  Rachel Schurhammer and
                  Alexandre Varnek},
  title        = {Implementation of a soft grading system for chemistry in a Moodle
                  plugin},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {72},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00645-0},
  doi          = {10.1186/S13321-022-00645-0},
  timestamp    = {Sun, 12 Nov 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/PlyerMPSV22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/PretoCM22,
  author       = {Ant{\'{o}}nio J. Preto and
                  Paulo C. Correia and
                  Irina S. Moreira},
  title        = {DrugTax: package for drug taxonomy identification and explainable
                  feature extraction},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {73},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00649-w},
  doi          = {10.1186/S13321-022-00649-W},
  timestamp    = {Tue, 21 Mar 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/PretoCM22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/RijnACDEJLLMNPW22,
  author       = {Jeaphianne P. M. van Rijn and
                  Antreas Afantitis and
                  Mustafa Culha and
                  Maria Dusinska and
                  Thomas E. Exner and
                  Nina Jeliazkova and
                  Eleonora Marta Longhin and
                  Iseult Lynch and
                  Georgia Melagraki and
                  Penny Nymark and
                  Anastasios G. Papadiamantis and
                  David A. Winkler and
                  Hulya Yilmaz and
                  Egon L. Willighagen},
  title        = {European Registry of Materials: global, unique identifiers for (undisclosed)
                  nanomaterials},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {57},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00614-7},
  doi          = {10.1186/S13321-022-00614-7},
  timestamp    = {Mon, 28 Aug 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/RijnACDEJLLMNPW22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/Sanchez-CruzS22,
  author       = {Norberto S{\'{a}}nchez{-}Cruz and
                  Emma Schymanski},
  title        = {Paths to Cheminformatics: Q{\&}A with Norberto S{\'{a}}nchez-Cruz
                  and Emma Schymanski},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {51},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00628-1},
  doi          = {10.1186/S13321-022-00628-1},
  timestamp    = {Sat, 10 Sep 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/Sanchez-CruzS22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/ScalfaniPF22,
  author       = {Vincent F. Scalfani and
                  Vishank D. Patel and
                  Avery M. Fernandez},
  title        = {Visualizing chemical space networks with RDKit and NetworkX},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {87},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00664-x},
  doi          = {10.1186/S13321-022-00664-X},
  timestamp    = {Thu, 05 Jan 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/ScalfaniPF22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/SchaubZZS22,
  author       = {Jonas Schaub and
                  Julian Zander and
                  Achim Zielesny and
                  Christoph Steinbeck},
  title        = {Scaffold Generator: a Java library implementing molecular scaffold
                  functionalities in the Chemistry Development Kit {(CDK)}},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {79},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00656-x},
  doi          = {10.1186/S13321-022-00656-X},
  timestamp    = {Mon, 28 Aug 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/SchaubZZS22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/SmajicGE22,
  author       = {Aljosa Smajic and
                  Melanie Grandits and
                  Gerhard F. Ecker},
  title        = {Using Jupyter Notebooks for re-training machine learning models},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {54},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00635-2},
  doi          = {10.1186/S13321-022-00635-2},
  timestamp    = {Mon, 28 Aug 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/SmajicGE22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/SreenivasanHSMK22,
  author       = {Akshai P. Sreenivasan and
                  Philip J. Harrison and
                  Wesley Schaal and
                  Damian J. Matuszewski and
                  Kim Kultima and
                  Ola Spjuth},
  title        = {Predicting protein network topology clusters from chemical structure
                  using deep learning},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {47},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00622-7},
  doi          = {10.1186/S13321-022-00622-7},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/SreenivasanHSMK22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/SundinVXPBHPKE22,
  author       = {Iiris Sundin and
                  Alexey Voronov and
                  Haoping Xiao and
                  Kostas Papadopoulos and
                  Esben Jannik Bjerrum and
                  Markus Heinonen and
                  Atanas Patronov and
                  Samuel Kaski and
                  Ola Engkvist},
  title        = {Human-in-the-loop assisted de novo molecular design},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {86},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00667-8},
  doi          = {10.1186/S13321-022-00667-8},
  timestamp    = {Tue, 07 May 2024 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/SundinVXPBHPKE22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/TaoWZLH22,
  author       = {Huanyu Tao and
                  Qilong Wu and
                  Xuejun Zhao and
                  Peicong Lin and
                  Sheng{-}You Huang},
  title        = {Efficient 3D conformer generation of cyclic peptides formed by a disulfide
                  bond},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {26},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00605-8},
  doi          = {10.1186/S13321-022-00605-8},
  timestamp    = {Mon, 27 Nov 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/TaoWZLH22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/TarasovaRBFP22,
  author       = {Olga A. Tarasova and
                  Anastasia V. Rudik and
                  Nadezhda Yu. Biziukova and
                  Dmitry Filimonov and
                  Vladimir Poroikov},
  title        = {Chemical named entity recognition in the texts of scientific publications
                  using the na{\"{\i}}ve Bayes classifier approach},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {55},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00633-4},
  doi          = {10.1186/S13321-022-00633-4},
  timestamp    = {Mon, 28 Aug 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/TarasovaRBFP22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/TawfikR22,
  author       = {Sherif Abdulkader Tawfik and
                  Salvy P. Russo},
  title        = {Naturally-meaningful and efficient descriptors: machine learning of
                  material properties based on robust one-shot ab initio descriptors},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {78},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00658-9},
  doi          = {10.1186/S13321-022-00658-9},
  timestamp    = {Wed, 23 Nov 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/TawfikR22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/TerlouwVM22,
  author       = {Barbara R. Terlouw and
                  Sophie P. J. M. Vromans and
                  Marnix H. Medema},
  title        = {PIKAChU: a Python-based informatics kit for analysing chemical units},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {34},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00616-5},
  doi          = {10.1186/S13321-022-00616-5},
  timestamp    = {Tue, 16 Aug 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/TerlouwVM22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/TevosyanKKTABSN22,
  author       = {Ani Tevosyan and
                  Lusine Khondkaryan and
                  Hrant Khachatrian and
                  Gohar Tadevosyan and
                  Lilit Apresyan and
                  Nelly Babayan and
                  Helga Stopper and
                  Zaven Navoyan},
  title        = {Improving {VAE} based molecular representations for compound property
                  prediction},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {69},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00648-x},
  doi          = {10.1186/S13321-022-00648-X},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/TevosyanKKTABSN22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/ThomasOBG22,
  author       = {Morgan C. Thomas and
                  Noel M. O'Boyle and
                  Andreas Bender and
                  Chris de Graaf},
  title        = {Augmented Hill-Climb increases reinforcement learning efficiency for
                  language-based de novo molecule generation},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {68},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00646-z},
  doi          = {10.1186/S13321-022-00646-Z},
  timestamp    = {Fri, 01 Mar 2024 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/ThomasOBG22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/TongWDTRCRXHJZL22,
  author       = {Xiaochu Tong and
                  Dingyan Wang and
                  Xiaoyu Ding and
                  Xiaoqin Tan and
                  Qun Ren and
                  Geng Chen and
                  Yu Rong and
                  Tingyang Xu and
                  Junzhou Huang and
                  Hualiang Jiang and
                  Mingyue Zheng and
                  Xutong Li},
  title        = {Blood-brain barrier penetration prediction enhanced by uncertainty
                  estimation},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {44},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00619-2},
  doi          = {10.1186/S13321-022-00619-2},
  timestamp    = {Mon, 05 Feb 2024 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/TongWDTRCRXHJZL22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/WalterALWG22,
  author       = {Moritz Walter and
                  Luke N. Allen and
                  Antonio de la Vega de Le{\'{o}}n and
                  Samuel J. Webb and
                  Valerie J. Gillet},
  title        = {Analysis of the benefits of imputation models over traditional {QSAR}
                  models for toxicity prediction},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {32},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00611-w},
  doi          = {10.1186/S13321-022-00611-W},
  timestamp    = {Mon, 13 Jun 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/WalterALWG22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/WangGLGWLTL22,
  author       = {Yimeng Wang and
                  Yaxin Gu and
                  Chaofeng Lou and
                  Yuning Gong and
                  Zengrui Wu and
                  Weihua Li and
                  Yun Tang and
                  Guixia Liu},
  title        = {A multitask GNN-based interpretable model for discovery of selective
                  {JAK} inhibitors},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {16},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00593-9},
  doi          = {10.1186/S13321-022-00593-9},
  timestamp    = {Tue, 27 Jun 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/WangGLGWLTL22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/WangKELV22,
  author       = {Yifan Wang and
                  Jake Kalscheur and
                  Elvis Ebikade and
                  Qiang Li and
                  Dionisios G. Vlachos},
  title        = {LigninGraphs: lignin structure determination with multiscale graph
                  modeling},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {43},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00627-2},
  doi          = {10.1186/S13321-022-00627-2},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/WangKELV22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/WangWWKPLDLHH22,
  author       = {Mingyang Wang and
                  Jike Wang and
                  Gaoqi Weng and
                  Yu Kang and
                  Peichen Pan and
                  Dan Li and
                  Yafeng Deng and
                  Honglin Li and
                  Chang{-}Yu Hsieh and
                  Tingjun Hou},
  title        = {ReMODE: a deep learning-based web server for target-specific drug
                  design},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {84},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00665-w},
  doi          = {10.1186/S13321-022-00665-W},
  timestamp    = {Mon, 05 Feb 2024 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/WangWWKPLDLHH22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/WangWWZC22,
  author       = {Junjie Wang and
                  Naifeng Wen and
                  Chunyu Wang and
                  Lingling Zhao and
                  Liang Cheng},
  title        = {{ELECTRA-DTA:} a new compound-protein binding affinity prediction
                  model based on the contextualized sequence encoding},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {14},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00591-x},
  doi          = {10.1186/S13321-022-00591-X},
  timestamp    = {Sun, 19 Feb 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/WangWWZC22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/WangWXYLCLHC22,
  author       = {Ning{-}Ning Wang and
                  Xiang{-}Gui Wang and
                  Guo{-}Li Xiong and
                  Zi{-}Yi Yang and
                  Ai{-}Ping Lu and
                  Xiang Chen and
                  Shao Liu and
                  Tingjun Hou and
                  Dong{-}Sheng Cao},
  title        = {Machine learning to predict metabolic drug interactions related to
                  cytochrome {P450} isozymes},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {23},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00602-x},
  doi          = {10.1186/S13321-022-00602-X},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/WangWXYLCLHC22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/WangYDSZLZCPH22,
  author       = {Gaoang Wang and
                  Jiahui Yu and
                  Hongyan Du and
                  Chao Shen and
                  Xujun Zhang and
                  Yifei Liu and
                  Yangyang Zhang and
                  Dong{-}Sheng Cao and
                  Peichen Pan and
                  Tingjun Hou},
  title        = {{VGSC-DB:} an online database of voltage-gated sodium channels},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {75},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00655-y},
  doi          = {10.1186/S13321-022-00655-Y},
  timestamp    = {Mon, 05 Feb 2024 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/WangYDSZLZCPH22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/WangYZYQZWBD22,
  author       = {Xinqiao Wang and
                  Chuansheng Yao and
                  Yun Zhang and
                  Jiahui Yu and
                  Haoran Qiao and
                  Chengyun Zhang and
                  Yejian Wu and
                  Renren Bai and
                  Hongliang Duan},
  title        = {From theory to experiment: transformer-based generation enables rapid
                  discovery of novel reactions},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {60},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00638-z},
  doi          = {10.1186/S13321-022-00638-Z},
  timestamp    = {Tue, 18 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/WangYZYQZWBD22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/WeiZPWJQZ22,
  author       = {Min Wei and
                  Xudong Zhang and
                  Xiaolin Pan and
                  Bo Wang and
                  Changge Ji and
                  Yifei Qi and
                  John Z. H. Zhang},
  title        = {HobPre: accurate prediction of human oral bioavailability for small
                  molecules},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {1},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-021-00580-6},
  doi          = {10.1186/S13321-021-00580-6},
  timestamp    = {Thu, 23 Jun 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/WeiZPWJQZ22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/WenLZZFH22,
  author       = {Naifeng Wen and
                  Guanqun Liu and
                  Jie Zhang and
                  Rubo Zhang and
                  Yating Fu and
                  Xu Han},
  title        = {A fingerprints based molecular property prediction method using the
                  {BERT} model},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {71},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00650-3},
  doi          = {10.1186/S13321-022-00650-3},
  timestamp    = {Wed, 23 Nov 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/WenLZZFH22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/Willett22,
  author       = {Peter Willett},
  title        = {Commentary: the first twelve years of the Journal of chemoinformatics},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {38},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00617-4},
  doi          = {10.1186/S13321-022-00617-4},
  timestamp    = {Mon, 28 Aug 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/Willett22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/XuLYLL22,
  author       = {Zhanpeng Xu and
                  Jianhua Li and
                  Zhaopeng Yang and
                  Shiliang Li and
                  Honglin Li},
  title        = {SwinOCSR: end-to-end optical chemical structure recognition using
                  a Swin Transformer},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {41},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00624-5},
  doi          = {10.1186/S13321-022-00624-5},
  timestamp    = {Mon, 05 Feb 2024 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/XuLYLL22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/YesiltepeGMR22,
  author       = {Yasemin Yesiltepe and
                  Niranjan Govind and
                  Thomas O. Metz and
                  Ryan S. Renslow},
  title        = {An initial investigation of accuracy required for the identification
                  of small molecules in complex samples using quantum chemical calculated
                  {NMR} chemical shifts},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {64},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00587-7},
  doi          = {10.1186/S13321-022-00587-7},
  timestamp    = {Tue, 18 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/YesiltepeGMR22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/YuDP22,
  author       = {Miao Yu and
                  Georgia Dolios and
                  Lauren Petrick},
  title        = {Reproducible untargeted metabolomics workflow for exhaustive {MS2}
                  data acquisition of {MS1} features},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {6},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00586-8},
  doi          = {10.1186/S13321-022-00586-8},
  timestamp    = {Tue, 16 Aug 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/YuDP22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/YuWWTHS22,
  author       = {Yang Yu and
                  Zhe Wang and
                  Lingling Wang and
                  Sheng Tian and
                  Tingjun Hou and
                  Huiyong Sun},
  title        = {Predicting the mutation effects of protein-ligand interactions via
                  end-point binding free energy calculations: strategies and analyses},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {56},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00639-y},
  doi          = {10.1186/S13321-022-00639-Y},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/YuWWTHS22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/ZdrazilG22,
  author       = {Barbara Zdrazil and
                  Rajarshi Guha},
  title        = {Diversifying cheminformatics},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {25},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00597-5},
  doi          = {10.1186/S13321-022-00597-5},
  timestamp    = {Tue, 16 Aug 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/ZdrazilG22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/ZhangDWSLDC22,
  author       = {Liu{-}Xia Zhang and
                  Jie Dong and
                  Hui Wei and
                  Shao{-}Hua Shi and
                  Ai{-}Ping Lu and
                  Gui{-}Ming Deng and
                  Dong{-}Sheng Cao},
  title        = {{TCMSID:} a simplified integrated database for drug discovery from
                  traditional chinese medicine},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {89},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00670-z},
  doi          = {10.1186/S13321-022-00670-Z},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/ZhangDWSLDC22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/ZhangRDSLLX22,
  author       = {Ruihan Zhang and
                  Shoupeng Ren and
                  Qi Dai and
                  Tianze Shen and
                  Xiaoli Li and
                  Jin Li and
                  Weilie Xiao},
  title        = {InflamNat: web-based database and predictor of anti-inflammatory natural
                  products},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {30},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00608-5},
  doi          = {10.1186/S13321-022-00608-5},
  timestamp    = {Sun, 25 Jun 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/ZhangRDSLLX22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/ZhengTH22,
  author       = {Xiaofan Zheng and
                  Yoichi Tomiura and
                  Kenshi Hayashi},
  title        = {Investigation of the structure-odor relationship using a Transformer
                  model},
  journal      = {J. Cheminformatics},
  volume       = {14},
  number       = {1},
  pages        = {88},
  year         = {2022},
  url          = {https://doi.org/10.1186/s13321-022-00671-y},
  doi          = {10.1186/S13321-022-00671-Y},
  timestamp    = {Thu, 05 Jan 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcheminf/ZhengTH22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
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