Jordi Mestres

26 papers Journal 26
YearRankTypeTitle / Venue / Authors
2025 J jnl
Enhancing molecular property prediction through data integration and consistency assessment.
J. Cheminformatics
Raquel Parrondo-Pizarro, Luca Menestrina, Ricard García-Serna, Adrià Fernández-Torras, Jordi Mestres
2023 J jnl
A multiscale orchestrated computational framework to reveal emergent phenomena in neuroblastoma.
Comput. Methods Programs Biomed.
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, Marek Kasztelnik, José Manuel García-Aznar
2023 J jnl
Illuminating the Chemical Space of Untargeted Proteins.
J. Chem. Inf. Model.
Maria J. Falaguera, Jordi Mestres
2022 J jnl
A Workflow of Integrated Resources to Catalyze Network Pharmacology Driven COVID-19 Research.
J. Chem. Inf. Model.
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
2022 J jnl
Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds.
J. Cheminformatics
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
2021 J jnl
Extended connectivity interaction features: improving binding affinity prediction through chemical description.
Bioinform.
Norberto Sánchez-Cruz, José L. Medina-Franco, Jordi Mestres, Xavier Barril
2021 J jnl
Identification of the Core Chemical Structure in SureChEMBL Patents.
J. Chem. Inf. Model.
Maria J. Falaguera, Jordi Mestres
2015 J jnl
Insights from Fragment Hit Binding Assays by Molecular Simulations.
J. Chem. Inf. Model.
Noelia Ferruz, Matthew J. Harvey, Jordi Mestres, Gianni De Fabritiis
2014 J jnl
Identification of host interactions for phenotypic antimalarial hits.
J. Cheminformatics
Andreas Spitzmüller, Jordi Mestres
2013 J jnl
Chemoisosterism in the Proteome.
J. Chem. Inf. Model.
Xavier Jalencas, Jordi Mestres
2013 J jnl
Prediction of the
PLoS Comput. Biol.
Andreas Spitzmüller, Jordi Mestres
2012 J jnl
Automatic Filtering and Substantiation of Drug Safety Signals.
PLoS Comput. Biol.
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
2012 J jnl
Response to the comment by Wolf Ihlenfeldt on the paper "Indexing molecules with chemical graph identifiers".
J. Comput. Chem.
Elisabet Gregori-Puigjané, Rut Garriga-Sust, Jordi Mestres
2011 J jnl
Indexing molecules with chemical graph identifiers.
J. Comput. Chem.
Elisabet Gregori-Puigjané, Rut Garriga-Sust, Jordi Mestres
2010 J jnl
iPHACE: integrative navigation in pharmacological space.
Bioinform.
Ricard García-Serna, Oleg Ursu, Tudor I. Oprea, Jordi Mestres
2006 J jnl
FCP: functional coverage of the proteome by structures.
Bioinform.
Ricard García-Serna, Lulla Opatowski, Jordi Mestres
2006 J jnl
Ligand-Based Approach to In Silico Pharmacology: Nuclear Receptor Profiling.
J. Chem. Inf. Model.
Jordi Mestres, Lidia Martín-Couce, Elisabet Gregori-Puigjané, Montserrat Cases, Scott Boyer
2006 J jnl
SHED: Shannon Entropy Descriptors from Topological Feature Distributions.
J. Chem. Inf. Model.
Elisabet Gregori-Puigjané, Jordi Mestres
2004 J jnl
Unsupervised guided docking of covalently bound ligands.
J. Comput. Aided Mol. Des.
Xavier Fradera, Jasmit Kaur, Jordi Mestres
2000 J jnl
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.
Jordi Mestres, Douglas C. Rohrer, Gerald M. Maggiora
2000 J jnl
Atomic transferability within the exchange-correlation density.
J. Comput. Chem.
Xavier Fradera, Miquel Duran, Jordi Mestres
1999 J jnl
A molecular-field-based similarity study of non-nucleoside HIV-1 reverse transcriptase inhibitors.
J. Comput. Aided Mol. Des.
Jordi Mestres, Douglas C. Rohrer, Gerald M. Maggiora
1997 J jnl
MIMIC: A molecular-field matching program. Exploiting applicability of molecular similarity approaches.
J. Comput. Chem.
Jordi Mestres, Douglas C. Rohrer, Gerald M. Maggiora
1995 J jnl
Genetic Algorithms: A Robust Scheme for Geometry Optimizations and Global Minimum Structure Problems.
J. Comput. Chem.
Jordi Mestres, Gustavo E. Scuseria
1994 J jnl
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.
Miquel Solà, Jordi Mestres, Miquel Duran, Ramon Carbó
1994 J jnl
On the Calculation of Ab Initio Quantum Molecular Similarities for Large Systems: Fitting the Electron Density.
J. Comput. Chem.
Jordi Mestres, Miquel Solà, Miquel Duran, Ramon Carbó