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2020 – today
- 2023
[j25]Carlos Borau
, Kenneth Y. Wertheim, Silvia Hervas-Raluy, Diego Sainz-DeMena, Dawn C. 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: 107742 (2023)- [j24]Maria J. Falaguera, Jordi Mestres:
Illuminating the Chemical Space of Untargeted Proteins. J. Chem. Inf. Model. 63(9): 2689-2698 (2023) - 2022
- [j23]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) - [j22]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): 718-729 (2022) - 2021
- [j21]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): 1376-1382 (2021) - [j20]Maria J. Falaguera, Jordi Mestres:
Identification of the Core Chemical Structure in SureChEMBL Patents. J. Chem. Inf. Model. 61(5): 2241-2247 (2021)
2010 – 2019
- 2015
- [j19]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): 2200-2205 (2015) - 2014
- [j18]Andreas Spitzmüller, Jordi Mestres:
Identification of host interactions for phenotypic antimalarial hits. J. Cheminformatics 6(S-1): 12 (2014) - 2013
- [j17]Xavier Jalencas, Jordi Mestres:
Chemoisosterism in the Proteome. J. Chem. Inf. Model. 53(2): 279-292 (2013) - [j16]Andreas Spitzmüller, Jordi Mestres:
Prediction of the P. falciparum Target Space Relevant to Malaria Drug Discovery. PLoS Comput. Biol. 9(10) (2013) - 2012
- [j15]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): 238 (2012) - [j14]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) - 2011
- [j13]Elisabet Gregori-Puigjané, Rut Garriga-Sust, Jordi Mestres:
Indexing molecules with chemical graph identifiers. J. Comput. Chem. 32(12): 2638-2646 (2011) - 2010
- [j12]Ricard García-Serna, Oleg Ursu, Tudor I. Oprea, Jordi Mestres:
iPHACE: integrative navigation in pharmacological space. Bioinform. 26(7): 985-986 (2010)
2000 – 2009
- 2006
- [j11]Ricard García-Serna, Lulla Opatowski, Jordi Mestres:
FCP: functional coverage of the proteome by structures. Bioinform. 22(14): 1792-1793 (2006) - [j10]Elisabet Gregori-Puigjané, Jordi Mestres:
SHED: Shannon Entropy Descriptors from Topological Feature Distributions. J. Chem. Inf. Model. 46(4): 1615-1622 (2006) - [j9]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): 2725-2736 (2006) - 2004
- [j8]Xavier Fradera, Jasmit Kaur, Jordi Mestres:
Unsupervised guided docking of covalently bound ligands. J. Comput. Aided Mol. Des. 18(10): 635-650 (2004) - 2000
- [j7]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): 39-51 (2000) - [j6]Xavier Fradera, Miquel Duran, Jordi Mestres:
Atomic transferability within the exchange-correlation density. J. Comput. Chem. 21(15): 1361-1374 (2000)
1990 – 1999
- 1999
- [j5]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): 79-93 (1999) - 1997
- [j4]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): 934-954 (1997) - 1995
- [j3]Jordi Mestres, Gustavo E. Scuseria:
Genetic Algorithms: A Robust Scheme for Geometry Optimizations and Global Minimum Structure Problems. J. Comput. Chem. 16(6): 729-742 (1995) - 1994
- [j2]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): 1113-1120 (1994) - [j1]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): 1047-1053 (1994)
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