BibTeX records: Jordi Mestres

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@article{DBLP:journals/cmpb/BorauWHSWCRVVMGMKA23,
  author       = {Carlos Borau and
                  Kenneth Y. Wertheim and
                  Silvia Hervas{-}Raluy and
                  Diego Sainz{-}DeMena and
                  Dawn Walker and
                  Robert Chisholm and
                  Paul Richmond and
                  V. Varella and
                  Marco Viceconti and
                  A. Montero and
                  Elisabet Gregori{-}Puigjan{\'{e}} and
                  Jordi Mestres and
                  Marek Kasztelnik and
                  Jos{\'{e}} Manuel Garc{\'{\i}}a Aznar},
  title        = {A multiscale orchestrated computational framework to reveal emergent
                  phenomena in neuroblastoma},
  journal      = {Comput. Methods Programs Biomed.},
  volume       = {241},
  pages        = {107742},
  year         = {2023},
  url          = {https://doi.org/10.1016/j.cmpb.2023.107742},
  doi          = {10.1016/J.CMPB.2023.107742},
  timestamp    = {Wed, 01 Nov 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/cmpb/BorauWHSWCRVVMGMKA23.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcisd/FalagueraM23,
  author       = {Maria J. Falaguera and
                  Jordi Mestres},
  title        = {Illuminating the Chemical Space of Untargeted Proteins},
  journal      = {J. Chem. Inf. Model.},
  volume       = {63},
  number       = {9},
  pages        = {2689--2698},
  year         = {2023},
  url          = {https://doi.org/10.1021/acs.jcim.2c01364},
  doi          = {10.1021/ACS.JCIM.2C01364},
  timestamp    = {Mon, 05 Feb 2024 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/FalagueraM23.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/jcisd/Zahoranszky-Kohalmi22,
  author       = {Gergely Zahor{\'{a}}nszky{-}K{\"{o}}halmi and
                  Vishal B. Siramshetty and
                  Praveen Kumar and
                  Manideep Gurumurthy and
                  Busola Grillo and
                  Biju Mathew and
                  Dimitrios Metaxatos and
                  Mark Backus and
                  Tim Mierzwa and
                  Reid Simon and
                  Ivan Grishagin and
                  Laura Brovold and
                  Ewy A Math{\'{e}} and
                  Matthew D. Hall and
                  Samuel G. Michael and
                  Alexander G. Godfrey and
                  Jordi Mestres and
                  Lars Juhl Jensen and
                  Tudor I. Oprea},
  title        = {A Workflow of Integrated Resources to Catalyze Network Pharmacology
                  Driven {COVID-19} Research},
  journal      = {J. Chem. Inf. Model.},
  volume       = {62},
  number       = {3},
  pages        = {718--729},
  year         = {2022},
  url          = {https://doi.org/10.1021/acs.jcim.1c00431},
  doi          = {10.1021/ACS.JCIM.1C00431},
  timestamp    = {Fri, 15 Mar 2024 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/Zahoranszky-Kohalmi22.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/bioinformatics/Sanchez-CruzMMB21,
  author       = {Norberto S{\'{a}}nchez{-}Cruz and
                  Jos{\'{e}} L. Medina{-}Franco and
                  Jordi Mestres and
                  Xavier Barril},
  title        = {Extended connectivity interaction features: improving binding affinity
                  prediction through chemical description},
  journal      = {Bioinform.},
  volume       = {37},
  number       = {10},
  pages        = {1376--1382},
  year         = {2021},
  url          = {https://doi.org/10.1093/bioinformatics/btaa982},
  doi          = {10.1093/BIOINFORMATICS/BTAA982},
  timestamp    = {Sat, 09 Apr 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/bioinformatics/Sanchez-CruzMMB21.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcisd/FalagueraM21,
  author       = {Maria J. Falaguera and
                  Jordi Mestres},
  title        = {Identification of the Core Chemical Structure in SureChEMBL Patents},
  journal      = {J. Chem. Inf. Model.},
  volume       = {61},
  number       = {5},
  pages        = {2241--2247},
  year         = {2021},
  url          = {https://doi.org/10.1021/acs.jcim.1c00151},
  doi          = {10.1021/ACS.JCIM.1C00151},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/FalagueraM21.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcisd/FerruzHMF15,
  author       = {Noelia Ferruz and
                  Matthew J. Harvey and
                  Jordi Mestres and
                  Gianni De Fabritiis},
  title        = {Insights from Fragment Hit Binding Assays by Molecular Simulations},
  journal      = {J. Chem. Inf. Model.},
  volume       = {55},
  number       = {10},
  pages        = {2200--2205},
  year         = {2015},
  url          = {https://doi.org/10.1021/acs.jcim.5b00453},
  doi          = {10.1021/ACS.JCIM.5B00453},
  timestamp    = {Fri, 06 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/FerruzHMF15.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcheminf/SpitzmullerM14,
  author       = {Andreas Spitzm{\"{u}}ller and
                  Jordi Mestres},
  title        = {Identification of host interactions for phenotypic antimalarial hits},
  journal      = {J. Cheminformatics},
  volume       = {6},
  number       = {{S-1}},
  pages        = {12},
  year         = {2014},
  url          = {https://doi.org/10.1186/1758-2946-6-S1-O12},
  doi          = {10.1186/1758-2946-6-S1-O12},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcheminf/SpitzmullerM14.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcisd/JalencasM13,
  author       = {Xavier Jalencas and
                  Jordi Mestres},
  title        = {Chemoisosterism in the Proteome},
  journal      = {J. Chem. Inf. Model.},
  volume       = {53},
  number       = {2},
  pages        = {279--292},
  year         = {2013},
  url          = {https://doi.org/10.1021/ci3002974},
  doi          = {10.1021/CI3002974},
  timestamp    = {Fri, 06 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/JalencasM13.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/ploscb/SpitzmullerM13,
  author       = {Andreas Spitzm{\"{u}}ller and
                  Jordi Mestres},
  title        = {Prediction of the \emph{P. falciparum} Target Space Relevant to Malaria
                  Drug Discovery},
  journal      = {PLoS Comput. Biol.},
  volume       = {9},
  number       = {10},
  year         = {2013},
  url          = {https://doi.org/10.1371/journal.pcbi.1003257},
  doi          = {10.1371/JOURNAL.PCBI.1003257},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/ploscb/SpitzmullerM13.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcc/Gregori-PuigjaneGM12,
  author       = {Elisabet Gregori{-}Puigjan{\'{e}} and
                  Rut Garriga{-}Sust and
                  Jordi Mestres},
  title        = {Response to the comment by Wolf Ihlenfeldt on the paper "Indexing
                  molecules with chemical graph identifiers"},
  journal      = {J. Comput. Chem.},
  volume       = {33},
  number       = {2},
  pages        = {238},
  year         = {2012},
  url          = {https://doi.org/10.1002/jcc.21960},
  doi          = {10.1002/JCC.21960},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Gregori-PuigjaneGM12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/ploscb/Bauer-MehrenMACGPSLODHBMSKF12,
  author       = {Anna Bauer{-}Mehren and
                  Erik M. van Mulligen and
                  Paul Avillach and
                  Mar{\'{\i}}a del Carmen Carrascosa and
                  Ricard Garc{\'{\i}}a{-}Serna and
                  Janet Pi{\~{n}}ero Gonz{\'{a}}lez and
                  Bharat Singh and
                  Pedro Lopes and
                  Jos{\'{e}} Lu{\'{\i}}s Oliveira and
                  Gayo Diallo and
                  Ernst Ahlberg Helgee and
                  Scott Boyer and
                  Jordi Mestres and
                  Ferran Sanz and
                  Jan A. Kors and
                  Laura In{\'{e}}s Furlong},
  title        = {Automatic Filtering and Substantiation of Drug Safety Signals},
  journal      = {PLoS Comput. Biol.},
  volume       = {8},
  number       = {4},
  year         = {2012},
  url          = {https://doi.org/10.1371/journal.pcbi.1002457},
  doi          = {10.1371/JOURNAL.PCBI.1002457},
  timestamp    = {Thu, 10 Sep 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/ploscb/Bauer-MehrenMACGPSLODHBMSKF12.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcc/Gregori-PuigjaneGM11,
  author       = {Elisabet Gregori{-}Puigjan{\'{e}} and
                  Rut Garriga{-}Sust and
                  Jordi Mestres},
  title        = {Indexing molecules with chemical graph identifiers},
  journal      = {J. Comput. Chem.},
  volume       = {32},
  number       = {12},
  pages        = {2638--2646},
  year         = {2011},
  url          = {https://doi.org/10.1002/jcc.21843},
  doi          = {10.1002/JCC.21843},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/Gregori-PuigjaneGM11.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/bioinformatics/Garcia-SernaUOM10,
  author       = {Ricard Garc{\'{\i}}a{-}Serna and
                  Oleg Ursu and
                  Tudor I. Oprea and
                  Jordi Mestres},
  title        = {iPHACE: integrative navigation in pharmacological space},
  journal      = {Bioinform.},
  volume       = {26},
  number       = {7},
  pages        = {985--986},
  year         = {2010},
  url          = {https://doi.org/10.1093/bioinformatics/btq061},
  doi          = {10.1093/BIOINFORMATICS/BTQ061},
  timestamp    = {Mon, 02 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/bioinformatics/Garcia-SernaUOM10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/bioinformatics/Garcia-SernaOM06,
  author       = {Ricard Garc{\'{\i}}a{-}Serna and
                  Lulla Opatowski and
                  Jordi Mestres},
  title        = {{FCP:} functional coverage of the proteome by structures},
  journal      = {Bioinform.},
  volume       = {22},
  number       = {14},
  pages        = {1792--1793},
  year         = {2006},
  url          = {https://doi.org/10.1093/bioinformatics/btl188},
  doi          = {10.1093/BIOINFORMATICS/BTL188},
  timestamp    = {Mon, 02 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/bioinformatics/Garcia-SernaOM06.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcisd/Gregori-PuigjaneM06,
  author       = {Elisabet Gregori{-}Puigjan{\'{e}} and
                  Jordi Mestres},
  title        = {{SHED:} Shannon Entropy Descriptors from Topological Feature Distributions},
  journal      = {J. Chem. Inf. Model.},
  volume       = {46},
  number       = {4},
  pages        = {1615--1622},
  year         = {2006},
  url          = {https://doi.org/10.1021/ci0600509},
  doi          = {10.1021/CI0600509},
  timestamp    = {Fri, 06 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/Gregori-PuigjaneM06.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcisd/MestresMGCB06,
  author       = {Jordi Mestres and
                  Lidia Mart{\'{\i}}n{-}Couce and
                  Elisabet Gregori{-}Puigjan{\'{e}} and
                  Montserrat Cases and
                  Scott Boyer},
  title        = {Ligand-Based Approach to In Silico Pharmacology: Nuclear Receptor
                  Profiling},
  journal      = {J. Chem. Inf. Model.},
  volume       = {46},
  number       = {6},
  pages        = {2725--2736},
  year         = {2006},
  url          = {https://doi.org/10.1021/ci600300k},
  doi          = {10.1021/CI600300K},
  timestamp    = {Fri, 06 Mar 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcisd/MestresMGCB06.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcamd/FraderaKM04,
  author       = {Xavier Fradera and
                  Jasmit Kaur and
                  Jordi Mestres},
  title        = {Unsupervised guided docking of covalently bound ligands},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {18},
  number       = {10},
  pages        = {635--650},
  year         = {2004},
  url          = {https://doi.org/10.1007/s10822-004-5291-4},
  doi          = {10.1007/S10822-004-5291-4},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/FraderaKM04.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcamd/MestresRM00,
  author       = {Jordi Mestres and
                  Douglas C. Rohrer and
                  Gerald M. Maggiora},
  title        = {A molecular-field-based similarity study of non-nucleoside {HIV-1}
                  reverse transcriptase inhibitors. 2. The relationship between alignment
                  solutions obtained from conformationally rigid and flexible matching},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {14},
  number       = {1},
  pages        = {39--51},
  year         = {2000},
  url          = {https://doi.org/10.1023/A:1008168228728},
  doi          = {10.1023/A:1008168228728},
  timestamp    = {Sun, 02 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/MestresRM00.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcc/FraderaDM00,
  author       = {Xavier Fradera and
                  Miquel Duran and
                  Jordi Mestres},
  title        = {Atomic transferability within the exchange-correlation density},
  journal      = {J. Comput. Chem.},
  volume       = {21},
  number       = {15},
  pages        = {1361--1374},
  year         = {2000},
  url          = {https://doi.org/10.1002/1096-987X(20001130)21:15\&\#60;1361::AID-JCC4\&\#62;3.0.CO;2-I},
  doi          = {10.1002/1096-987X(20001130)21:15\&\#60;1361::AID-JCC4\&\#62;3.0.CO;2-I},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/FraderaDM00.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcamd/MestresRM99,
  author       = {Jordi Mestres and
                  Douglas C. Rohrer and
                  Gerald M. Maggiora},
  title        = {A molecular-field-based similarity study of non-nucleoside {HIV-1}
                  reverse transcriptase inhibitors},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {13},
  number       = {1},
  pages        = {79--93},
  year         = {1999},
  url          = {https://doi.org/10.1023/A:1008098215954},
  doi          = {10.1023/A:1008098215954},
  timestamp    = {Sun, 02 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/MestresRM99.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcc/MestresRM97,
  author       = {Jordi Mestres and
                  Douglas C. Rohrer and
                  Gerald M. Maggiora},
  title        = {{MIMIC:} {A} molecular-field matching program. Exploiting applicability
                  of molecular similarity approaches},
  journal      = {J. Comput. Chem.},
  volume       = {18},
  number       = {7},
  pages        = {934--954},
  year         = {1997},
  url          = {https://doi.org/10.1002/(SICI)1096-987X(199705)18:7\&\#60;934::AID-JCC6\&\#62;3.0.CO;2-S},
  doi          = {10.1002/(SICI)1096-987X(199705)18:7\&\#60;934::AID-JCC6\&\#62;3.0.CO;2-S},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/MestresRM97.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcc/MestersS95,
  author       = {Jordi Mestres and
                  Gustavo E. Scuseria},
  title        = {Genetic Algorithms: {A} Robust Scheme for Geometry Optimizations and
                  Global Minimum Structure Problems},
  journal      = {J. Comput. Chem.},
  volume       = {16},
  number       = {6},
  pages        = {729--742},
  year         = {1995},
  url          = {https://doi.org/10.1002/jcc.540160609},
  doi          = {10.1002/JCC.540160609},
  timestamp    = {Wed, 01 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/MestersS95.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcc/MestresSDC94,
  author       = {Jordi Mestres and
                  Miquel Sol{\`{a}} and
                  Miquel Duran and
                  Ramon Carb{\'{o}}},
  title        = {On the Calculation of Ab Initio Quantum Molecular Similarities for
                  Large Systems: Fitting the Electron Density},
  journal      = {J. Comput. Chem.},
  volume       = {15},
  number       = {10},
  pages        = {1113--1120},
  year         = {1994},
  url          = {https://doi.org/10.1002/jcc.540151007},
  doi          = {10.1002/JCC.540151007},
  timestamp    = {Sun, 02 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcc/MestresSDC94.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcisd/SolaMDC94,
  author       = {Miquel Sol{\`{a}} and
                  Jordi Mestres and
                  Miquel Duran and
                  Ramon Carb{\'{o}}},
  title        = {Ab Initio Quantum Molecular Similarity Measures on Metal-Substituted
                  Carbonic Anhydrase (MIICA, {M} = Be, Mg, Mn, Co, Ni, Cu, Zn, and Cd)},
  journal      = {J. Chem. Inf. Comput. Sci.},
  volume       = {34},
  number       = {5},
  pages        = {1047--1053},
  year         = {1994},
  url          = {https://doi.org/10.1021/ci00021a003},
  doi          = {10.1021/CI00021A003},
  timestamp    = {Sun, 02 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/SolaMDC94.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
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