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Publication search results
found 89 matches
- 2022
- Maryam Abbasi, Beatriz P. Santos, Tiago C. Pereira, Raul Sofia, Nelson R. C. Monteiro, Carlos J. V. Simões, Rui M. M. Brito, Bernardete Ribeiro, José Luís Oliveira, Joel P. Arrais:
Designing optimized drug candidates with Generative Adversarial Network. J. Cheminformatics 14(1): 40 (2022) - Maryam Abbasi, Beatriz P. Santos, Tiago C. Pereira, Raul Sofa, Nelson R. C. Monteiro, Carlos J. V. Simões, Rui M. M. Brito, Bernardete Ribeiro, José Luís Oliveira, Joel P. Arrais:
Correction to: Designing optimized drug candidates with Generative Adversarial Network. J. Cheminformatics 14(1): 53 (2022) - Melissa F. Adasme, Sarah Naomi Bolz, Ali Al-Fatlawi, Michael Schroeder:
Decomposing compounds enables reconstruction of interaction fingerprints for structure-based drug screening. J. Cheminformatics 14(1): 17 (2022) - Sangjin Ahn, Si Eun Lee, Mi-Hyun Kim:
Random-forest model for drug-target interaction prediction via Kullbeck-Leibler divergence. J. Cheminformatics 14(1): 67 (2022) - Sangjin Ahn, Si Eun Lee, Mi-Hyun Kim:
Correction : Random-forest model for drug-target interaction prediction via Kullback-Leibler divergence. J. Cheminformatics 14(1): 76 (2022) - Ammar Ammar, Rachel Cavill, Chris T. A. Evelo, Egon L. Willighagen:
PSnpBind: a database of mutated binding site protein-ligand complexes constructed using a multithreaded virtual screening workflow. J. Cheminformatics 14(1): 8 (2022) - Arash Keshavarzi Arshadi, Milad Salem, Arash Firouzbakht, Jiann-Shiun Yuan:
MolData, a molecular benchmark for disease and target based machine learning. J. Cheminformatics 14(1): 10 (2022) - Jeremy R. Ash, Jacqueline M. Hughes-Oliver:
Confidence bands and hypothesis tests for hit enrichment curves. J. Cheminformatics 14(1): 50 (2022) - Jürgen Bajorath, Ana L. Chávez-Hernández, Miquel Duran-Frigola, Eli Fernández-de Gortari, Johann Gasteiger, Edgar López-López, Gerald M. Maggiora, José L. Medina-Franco, Oscar Méndez-Lucio, Jordi Mestres, Ramón Alain Miranda-Quintana, Tudor I. Oprea, Fabien Plisson, Fernando D. Prieto-Martínez, Raquel Rodríguez-Pérez, Paola Rondón-Villarreal, Fernanda I. Saldívar-González, Norberto Sánchez-Cruz, Marilia Valli:
Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds. J. Cheminformatics 14(1): 82 (2022) - Davide Boldini, Lukas Friedrich, Daniel Kuhn, Stephan A. Sieber:
Tuning gradient boosting for imbalanced bioassay modelling with custom loss functions. J. Cheminformatics 14(1): 80 (2022) - Davide Bonanni, Luca Pinzi, Giulio Rastelli:
Development of machine learning classifiers to predict compound activity on prostate cancer cell lines. J. Cheminformatics 14(1): 77 (2022) - Jan C. Brammer, Gerd Blanke, Claudia Kellner, Alexander Hoffmann, Sonja Herres-Pawlis, Ulrich Schatzschneider:
TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson. J. Cheminformatics 14(1): 66 (2022) - Simon Bray, Tim Dudgeon, Rachael Skyner, Rolf Backofen, Björn A. Grüning, Frank von Delft:
Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease. J. Cheminformatics 14(1): 22 (2022) - Henning Otto Brinkhaus, Kohulan Rajan, Achim Zielesny, Christoph Steinbeck:
RanDepict: Random chemical structure depiction generator. J. Cheminformatics 14(1): 31 (2022) - Henning Otto Brinkhaus, Achim Zielesny, Christoph Steinbeck, Kohulan Rajan:
DECIMER - hand-drawn molecule images dataset. J. Cheminformatics 14(1): 36 (2022) - Mohamed-Amine Chadi, Hajar Mousannif, Ahmed Aamouche:
Conditional reduction of the loss value versus reinforcement learning for biassing a de-novo drug design generator. J. Cheminformatics 14(1): 65 (2022) - Luca Chiesa, Esther Kellenberger:
One class classification for the detection of β2 adrenergic receptor agonists using single-ligand dynamic interaction data. J. Cheminformatics 14(1): 74 (2022) - Jong Youl Choi, Pei Zhang, Kshitij Mehta, Andrew E. Blanchard, Massimiliano Lupo Pasini:
Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules. J. Cheminformatics 14(1): 70 (2022) - Damien E. Coupry, Peter Pogány:
Application of deep metric learning to molecular graph similarity. J. Cheminformatics 14(1): 11 (2022) - Daniela Dolciami, Eloy D. Villasclaras-Fernández, Christos C. Kannas, Mirco Meniconi, Bissan Al-Lazikani, Albert A. Antolin:
canSAR chemistry registration and standardization pipeline. J. Cheminformatics 14(1): 28 (2022) - David Ferro-Costas, Irea Mosquera-Lois, Antonio Fernández-Ramos:
Correction to: TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids. J. Cheminformatics 14(1): 13 (2022) - Barbara Füzi, Rahuman S. Malik-Sheriff, Emma J. Manners, Henning Hermjakob, Gerhard F. Ecker:
KNIME workflow for retrieving causal drug and protein interactions, building networks, and performing topological enrichment analysis demonstrated by a DILI case study. J. Cheminformatics 14(1): 37 (2022) - Diego Garay-Ruiz, Carles Bo:
Chemical reaction network knowledge graphs: the OntoRXN ontology. J. Cheminformatics 14(1): 29 (2022) - Constantino A. García, Alberto Gil-de-la-Fuente, Coral Barbas, Abraham Otero:
Probabilistic metabolite annotation using retention time prediction and meta-learned projections. J. Cheminformatics 14(1): 33 (2022) - Hadar Grimberg, Vinay S. Tiwari, Benjamin Tam, Lihi Gur-Arie, Daniela Gingold, Lea Polachek, Barak Akabayov:
Machine learning approaches to optimize small-molecule inhibitors for RNA targeting. J. Cheminformatics 14(1): 4 (2022) - Michael Freitas Gustavo, Toon Verstraelen:
GloMPO (Globally Managed Parallel Optimization): a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations. J. Cheminformatics 14(1): 7 (2022) - Kedan He:
Pharmacological affinity fingerprints derived from bioactivity data for the identification of designer drugs. J. Cheminformatics 14(1): 35 (2022) - Kedan He:
Correction to: Pharmacological affinity fingerprints derived from bioactivity data for the identification of designer drugs. J. Cheminformatics 14(1): 42 (2022) - Jiazhen He, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Atanas Patronov, Esben Jannik Bjerrum, Ola Engkvist:
Transformer-based molecular optimization beyond matched molecular pairs. J. Cheminformatics 14(1): 18 (2022) - Mengting Huang, Chaofeng Lou, Zengrui Wu, Weihua Li, Philip W. Lee, Yun Tang, Guixia Liu:
In silico prediction of UGT-mediated metabolism in drug-like molecules via graph neural network. J. Cheminformatics 14(1): 46 (2022)
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