On the Calculation of Ab Initio Quantum Molecular Similarities for Large Systems: Fitting the Electron Density. - Jordi Mestres; Miquel Solà; Miquel Duran; Ramon Carbó (J. Comput. Chem., 1994)

Ab Initio Quantum Molecular Similarity Measures on Metal-Substituted Carbonic Anhydrase (MIICA, M = Be, Mg, Mn, Co, Ni, Cu, Zn, and Cd). - Miquel Solà; Jordi Mestres; Miquel Duran; Ramon Carbó (J. Chem. Inf. Comput. Sci., 1994)

Genetic Algorithms: A Robust Scheme for Geometry Optimizations and Global Minimum Structure Problems. - Jordi Mestres; Gustavo E. Scuseria (J. Comput. Chem., 1995)

MIMIC: A molecular-field matching program. Exploiting applicability of molecular similarity approaches. - Jordi Mestres; Douglas C. Rohrer; Gerald M. Maggiora (J. Comput. Chem., 1997)

A molecular-field-based similarity study of non-nucleoside HIV-1 reverse transcriptase inhibitors. - Jordi Mestres; Douglas C. Rohrer; Gerald M. Maggiora (J. Comput. Aided Mol. Des., 1999)

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. - Jordi Mestres; Douglas C. Rohrer; Gerald M. Maggiora (J. Comput. Aided Mol. Des., 2000)

Atomic transferability within the exchange-correlation density. - Xavier Fradera; Miquel Duran; Jordi Mestres (J. Comput. Chem., 2000)

Unsupervised guided docking of covalently bound ligands. - Xavier Fradera; Jasmit Kaur; Jordi Mestres (J. Comput. Aided Mol. Des., 2004)

FCP: functional coverage of the proteome by structures. - Ricard García-Serna; Lulla Opatowski; Jordi Mestres (Bioinform., 2006)

SHED: Shannon Entropy Descriptors from Topological Feature Distributions. - Elisabet Gregori-Puigjané; Jordi Mestres (J. Chem. Inf. Model., 2006)

Ligand-Based Approach to In Silico Pharmacology: Nuclear Receptor Profiling. - Jordi Mestres; Lidia Martín-Couce; Elisabet Gregori-Puigjané; Montserrat Cases; Scott Boyer (J. Chem. Inf. Model., 2006)

iPHACE: integrative navigation in pharmacological space. - Ricard García-Serna; Oleg Ursu; Tudor I. Oprea; Jordi Mestres (Bioinform., 2010)

Indexing molecules with chemical graph identifiers. - Elisabet Gregori-Puigjané; Rut Garriga-Sust; Jordi Mestres (J. Comput. Chem., 2011)

Response to the comment by Wolf Ihlenfeldt on the paper "Indexing molecules with chemical graph identifiers". - Elisabet Gregori-Puigjané; Rut Garriga-Sust; Jordi Mestres (J. Comput. Chem., 2012)

Automatic Filtering and Substantiation of Drug Safety Signals. - Anna Bauer-Mehren; Erik M. van Mulligen; Paul Avillach; María del Carmen Carrascosa; Ricard García-Serna; Janet Piñero González; Bharat Singh; Pedro Lopes 002; José Luís Oliveira; Gayo Diallo; Ernst Ahlberg Helgee; Scott Boyer; et al. (PLoS Comput. Biol., 2012)

Chemoisosterism in the Proteome. - Xavier Jalencas; Jordi Mestres (J. Chem. Inf. Model., 2013)

Prediction of the P. falciparum Target Space Relevant to Malaria Drug Discovery. - Andreas Spitzmüller; Jordi Mestres (PLoS Comput. Biol., 2013)

Identification of host interactions for phenotypic antimalarial hits. - Andreas Spitzmüller; Jordi Mestres (J. Cheminformatics, 2014)

Insights from Fragment Hit Binding Assays by Molecular Simulations. - Noelia Ferruz; Matthew J. Harvey; Jordi Mestres; Gianni De Fabritiis (J. Chem. Inf. Model., 2015)

Extended connectivity interaction features: improving binding affinity prediction through chemical description. - Norberto Sánchez-Cruz; José L. Medina-Franco; Jordi Mestres; Xavier Barril (Bioinform., 2021)

Identification of the Core Chemical Structure in SureChEMBL Patents. - Maria J. Falaguera; Jordi Mestres (J. Chem. Inf. Model., 2021)

Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds. - 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; et al. (J. Cheminformatics, 2022)

A Workflow of Integrated Resources to Catalyze Network Pharmacology Driven COVID-19 Research. - Gergely Zahoránszky-Köhalmi; Vishal B. Siramshetty; Praveen Kumar; Manideep Gurumurthy; Busola Grillo; Biju Mathew; Dimitrios Metaxatos; Mark Backus; Tim Mierzwa; Reid Simon; Ivan Grishagin; Laura Brovold; et al. (J. Chem. Inf. Model., 2022)

Illuminating the Chemical Space of Untargeted Proteins. - Maria J. Falaguera; Jordi Mestres (J. Chem. Inf. Model., 2023)

A multiscale orchestrated computational framework to reveal emergent phenomena in neuroblastoma. - Carlos Borau; Kenneth Y. Wertheim; Silvia Hervas-Raluy; Diego Sainz-DeMena; Dawn C. Walker; Robert Chisholm; Paul Richmond; V. Varella; Marco Viceconti; Aaron Montero; Elisabet Gregori-Puigjané; Jordi Mestres; et al. (Comput. Methods Programs Biomed., 2023)