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

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

Original articles in indexed journals - PharmacoInformatics - GPCR Drug Discovery

Fernandez-Mariño AI, Porras-González C, Gonzalez-Rodriguez P, Selent J, Pastor M, Ureña J, Castellano A, Valverde MA, Fernández-Fernández JM. Tungstate activates BK channels in a β subunit- and Mg2+-dependent manner: relevance for arterial vasodilatation. Cardiovasc Res. 2012. . PMID: 22473360 . DOI: 10.1093/cvr/cvs139.

2012

Original articles in indexed journals - Integrative Biomedical Informatics - PharmacoInformatics

Briggs K, Cases M, Heard DJ, Pastor M, Pognan F, Sanz F, Schwab CH, Steger-Hartmann T, Sutter A, Watson DK, Wichard JD. Inroads to Predict in Vivo Toxicology—An Introduction to the eTOX Project. Int J Mol Sci, 2012; 13(3), 3820-3846.. PMID: 22489185 . DOI: 10.3390/ijms13033820.

2012

Original articles in indexed journals - PharmacoInformatics

Rosa M, Arsequell G, Rougeot C, Calle LP, Marcelo F, Pinto M, Centeno NB, Jiménez-Barbero J, Valencia G. Structure-Activity Relationship Study of Opiorphin, a Human Dual Ectopeptidase Inhibitor with Antinociceptive Properties. J Med Chem, 2012;55(3):1181-8. PMID: 22224710 . DOI: 10.1021/jm2012112.

2012

Original articles in indexed journals - PharmacoInformatics

Pinto M, Rougeot C, Gracia L et al (including Centeno NB). Proposed Bioactive Conformations of Opiorphin, an Endogenous Dual APN/NEP Inhibitor. ACS MEDICINAL CHEMISTRY LETTERS, 2012; 3; 1: 20-24 DOI: 10.1021/ml200182v.

2012