Original articles in indexed journals - Systems Pharmacology - PharmacoInformatics

Azzaoui K, Jacoby E, Senger S, Rodríguez EC, Loza M, Zdrazil B, Pinto M, Williams AJ, de la Torre V, Mestres J, Pastor M, Taboureau O, Rarey M, Chichester C, Petiffer S, Blomberg N, Harland L, Williams-Jones B, Ecker GF. Scientific competency questions as the basis for semantically enriched open pharmacological space development. Drug Discov Today, 2013; 18: 843-852 . PMID: 23702085 . DOI: 10.1016/j.drudis.2013.05.008 SEP 2013.

2013

Original articles in indexed journals - PharmacoInformatics - GPCR Drug Discovery

Selent J, Kaczor AA, Guixà-González R, Carrió P, Pastor M, Obiol-Pardo C. Rational design of the survivin/CDK4 complex by combining protein-protein docking and molecular dynamics simulations. J Mol Model, 2013; 19(4): 1507-1514 . PMID: 23263360 . DOI: 10.1007/s00894-012-1705-8.

2013

Original articles in indexed journals - PharmacoInformatics

Jabeen I, Wetwitayaklung P, Chiba P, Pastor M, Ecker GF. 2D- and 3D-QSAR studies of a series of benzopyranes and benzopyrano[3,4b][1,4]-oxazines as inhibitors of the multidrug transporter P-glycoprotein. J Comput Aid Mol Des, 2013; 27 (2): 161-171. PMID: 23400406 . DOI: 10.1007/s10822-013-9635.

2013

Reviews in indexed journals - PharmacoInformatics - Computational Science - GPCR Drug Discovery

Sadiq SK, Guixà-González R, Dainese E, Pastor M, De Fabritiis G, Selent J. Molecular Modeling and Simulation of Membrane Lipid-Mediated Effects on GPCRs. Curr Med Chem, 2013. 20(1):22-38. . PMID: 23151000 .

2013

Original articles in indexed journals - Integrative Biomedical Informatics - PharmacoInformatics

Cases M, Pastor M, Sanz F. The eTOX Library of Public Resources for in Silico Toxicity Prediction. Mol Inf, 2013; 32: 24–35. DOI: 10.1002/minf.201200099.

2013

Original articles in indexed journals - PharmacoInformatics - GPCR Drug Discovery

Kaczor AA, Guixà-González R, Carrió P, Obiol-Pardo C, Pastor M, Selent J. Fractal dimension as a measure of surface roughness of G protein-coupled receptors: implications for structure and function. J Mol Model, 2012; 18 (9):4465-4475 . PMID: 22643967 . DOI: 10.1007/s00894-012-1431-2.

2012

Original articles in indexed journals - PharmacoInformatics - Computational Science - GPCR Drug Discovery

Bruno A, Costantino G, de Fabritiis G, Pastor M, Selent J. Membrane-Sensitive Conformational States of Helix 8 in the Metabotropic Glu2 Receptor, a Class C GPCR. PLoS One. 2012;7(8):e42023 . PMID: 22870276 . DOI: 10.1371/journal.pone.0042023.

2012

Other - Integrative Biomedical Informatics - PharmacoInformatics

Carrio P, Cases M, Wichard JW, Sanz F, Pastor M. . Exploring the applicability of structural masking strategies in the eTOX project (Poster). EuroQSAR 2012, Vienna, Austria, 26-30 August 2012

2012

Other - Integrative Biomedical Informatics - PharmacoInformatics

Carrió P, Sanz F, Pastor M. Searching for homogeneity rafts in a chemical sea. A better platform for building QSAR models on top? (Poster) EuroQSAR 2012, Vienna, Austria, 26-30 August 2012

2012

Other - Integrative Biomedical Informatics - PharmacoInformatics

Massaguer OL, Sanz F, Pastor M. Use of advanced knowledge management tools for maintaining an updated repository of toxicologically relevant information (Poster). International Symposium on Medicinal Chemistry, Berlin, Germany. 2-6 September 2012

2012