Jordi Mestres

Publication Activity (10 Years)

Years Active: 1994-2023
Publications (10 Years): 6

Top Topics

Top Venues

J. Chem. Inf. Model.

J. Cheminformatics

Comput. Methods Programs Biomed.

Publications

Carlos Borau, Kenneth Y. Wertheim, Silvia Hervas-Raluy, Diego Sainz-DeMena, Dawn Walker, Robert Chisholm, Paul Richmond, V. Varella, Marco Viceconti, A. Montero, Elisabet Gregori-Puigjané, Jordi Mestres, Marek Kasztelnik, José Manuel García Aznar
A multiscale orchestrated computational framework to reveal emergent phenomena in neuroblastoma. Comput. Methods Programs Biomed. 241 (2023)
Maria J. Falaguera, Jordi Mestres
Illuminating the Chemical Space of Untargeted Proteins. J. Chem. Inf. Model. 63 (9) (2023)
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, Ewy A. Mathé, Matthew D. Hall, Samuel G. Michael, Alexander G. Godfrey, Jordi Mestres, Lars Juhl Jensen, Tudor I. Oprea
A Workflow of Integrated Resources to Catalyze Network Pharmacology Driven COVID-19 Research. J. Chem. Inf. Model. 62 (3) (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) (2022)
Maria J. Falaguera, Jordi Mestres
Identification of the Core Chemical Structure in SureChEMBL Patents. J. Chem. Inf. Model. 61 (5) (2021)
Norberto Sánchez-Cruz, José L. Medina-Franco, Jordi Mestres, Xavier Barril
Extended connectivity interaction features: improving binding affinity prediction through chemical description. Bioinform. 37 (10) (2021)
Noelia Ferruz, Matthew J. Harvey, Jordi Mestres, Gianni De Fabritiis
Insights from Fragment Hit Binding Assays by Molecular Simulations. J. Chem. Inf. Model. 55 (10) (2015)
Andreas Spitzmüller, Jordi Mestres
Identification of host interactions for phenotypic antimalarial hits. J. Cheminformatics 6 (S-1) (2014)
Xavier Jalencas, Jordi Mestres
Chemoisosterism in the Proteome. J. Chem. Inf. Model. 53 (2) (2013)
Andreas Spitzmüller, Jordi Mestres
Target Space Relevant to Malaria Drug Discovery. PLoS Comput. Biol. 9 (10) (2013)
Elisabet Gregori-Puigjané, Rut Garriga-Sust, Jordi Mestres
Response to the comment by Wolf Ihlenfeldt on the paper "Indexing molecules with chemical graph identifiers". J. Comput. Chem. 33 (2) (2012)
Anna Bauer-Mehren, Erik M. van Mulligen, Paul Avillach, María del Carmen Carrascosa, Ricard García-Serna, Janet Piñero González, Bharat Singh, Pedro Lopes, José Luís Oliveira, Gayo Diallo, Ernst Ahlberg Helgee, Scott Boyer, Jordi Mestres, Ferran Sanz, Jan A. Kors, Laura Inés Furlong
Automatic Filtering and Substantiation of Drug Safety Signals. PLoS Comput. Biol. 8 (4) (2012)
Elisabet Gregori-Puigjané, Rut Garriga-Sust, Jordi Mestres
Indexing molecules with chemical graph identifiers. J. Comput. Chem. 32 (12) (2011)
Ricard García-Serna, Oleg Ursu, Tudor I. Oprea, Jordi Mestres
iPHACE: integrative navigation in pharmacological space. Bioinform. 26 (7) (2010)
Ricard García-Serna, Lulla Opatowski, Jordi Mestres
FCP: functional coverage of the proteome by structures. Bioinform. 22 (14) (2006)
Jordi Mestres, Lidia Martín-Couce, Elisabet Gregori-Puigjané, Montserrat Cases, Scott Boyer
Ligand-Based Approach to In Silico Pharmacology: Nuclear Receptor Profiling. J. Chem. Inf. Model. 46 (6) (2006)
Elisabet Gregori-Puigjané, Jordi Mestres
SHED: Shannon Entropy Descriptors from Topological Feature Distributions. J. Chem. Inf. Model. 46 (4) (2006)
Xavier Fradera, Jasmit Kaur, Jordi Mestres
Unsupervised guided docking of covalently bound ligands. J. Comput. Aided Mol. Des. 18 (10) (2004)
Xavier Fradera, Miquel Duran, Jordi Mestres
Atomic transferability within the exchange-correlation density. J. Comput. Chem. 21 (15) (2000)
Jordi Mestres, Douglas C. Rohrer, Gerald M. Maggiora
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. J. Comput. Aided Mol. Des. 14 (1) (2000)
Jordi Mestres, Douglas C. Rohrer, Gerald M. Maggiora
A molecular-field-based similarity study of non-nucleoside HIV-1 reverse transcriptase inhibitors. J. Comput. Aided Mol. Des. 13 (1) (1999)
Jordi Mestres, Douglas C. Rohrer, Gerald M. Maggiora
MIMIC: A molecular-field matching program. Exploiting applicability of molecular similarity approaches. J. Comput. Chem. 18 (7) (1997)
Jordi Mestres, Gustavo E. Scuseria
Genetic Algorithms: A Robust Scheme for Geometry Optimizations and Global Minimum Structure Problems. J. Comput. Chem. 16 (6) (1995)
Miquel Solà, Jordi Mestres, Miquel Duran, Ramon Carbó
Ab Initio Quantum Molecular Similarity Measures on Metal-Substituted Carbonic Anhydrase (MIICA, M = Be, Mg, Mn, Co, Ni, Cu, Zn, and Cd). J. Chem. Inf. Comput. Sci. 34 (5) (1994)
Jordi Mestres, Miquel Solà, Miquel Duran, Ramon Carbó
On the Calculation of Ab Initio Quantum Molecular Similarities for Large Systems: Fitting the Electron Density. J. Comput. Chem. 15 (10) (1994)