Manuel Pastor

发表

Analyses and design procedure of a new physical model for debris flows: results of numerical simulations by means of laboratory tests

Simonetta Cola, Nicola Moraci, M. Pisano, 2015 .

Constitutive equations in plasticity

Manuel Pastor, Claudio Di Prisco, C. Prisco, 2000 .

Flame: an open source framework for model development, hosting, and usage in production environments

Ferran Sanz, Manuel Pastor, José Carlos Gómez-Tamayo, 2021, Journal of Cheminformatics.

Surface descriptors for protein-ligand affinity prediction.

Gabriele Cruciani, Ismael Zamora, Tudor Oprea, 2003, Journal of medicinal chemistry.

Linear Interaction Energy Based Prediction of Cytochrome P450 1A2 Binding Affinities with Reliability Estimation

Daan P. Geerke, Luigi Capoferri, Manuel Pastor, 2015, PloS one.

Detection of New Biased Agonists for the Serotonin 5-HT2A Receptor: Modeling and Experimental Validation

Ferran Sanz, José Brea, Jana Selent, 2015, Molecular Pharmacology.

Membrane cholesterol access into a G-protein-coupled receptor

Ferran Sanz, Jana Selent, Manuel Pastor, 2017, Nature Communications.

A High-Throughput Approach to Identify Specific Neurotoxicants / Developmental Toxicants in Human Neuronal Cell Function Assays

Raymond R Tice, Falk Schreiber, Jui-Hua Hsieh, 2018, ALTEX.

Suitability of molecular descriptors for database mining. A comparative analysis.

Gabriele Cruciani, Raimund Mannhold, Manuel Pastor, 2002, Journal of medicinal chemistry.

Novel insights into biased agonism at G protein-coupled receptors and their potential for drug design.

Ferran Sanz, Jana Selent, Manuel Pastor, 2013, Current pharmaceutical design.

Rational design of the survivin/CDK4 complex by combining protein–protein docking and molecular dynamics simulations

Pau Carrió, Jana Selent, Cristian Obiol-Pardo, 2013, Journal of Molecular Modeling.

Incorporating molecular shape into the alignment-free Grid-Independent Descriptors.

Ferran Sanz, Manuel Pastor, F. Sanz, 2004, Journal of medicinal chemistry.

The eTOX Data-Sharing Project to Advance in Silico Drug-Induced Toxicity Prediction

Ferran Sanz, Thomas Steger-Hartmann, Montserrat Cases, 2014, International journal of molecular sciences.

Determination of benchmark concentrations and their statistical uncertainty for cytotoxicity test data and functional in vitro assays.

Alice Krebs, Giorgia Pallocca, Marcel Leist, 2019, ALTEX.

Hepatotoxicity prediction by systems biology modeling of disturbed metabolic pathways using gene expression data.

Pablo Carbonell, Ferran Sanz, Alexander Amberg, 2016, ALTEX.

A gain-of-function SNP in TRPC4 cation channel protects against myocardial infarction.

Roberto Elosua, Jana Selent, Manuel Pastor, 2011, Cardiovascular research.

Combination of multiple neural crest migration assays to identify environmental toxicants from a proof-of-concept chemical library

Alice Krebs, Tanja Waldmann, Xenia Dolde, 2017, Archives of Toxicology.

Comparative Analysis of Putative Agonist‐Binding Modes in the Human A1 Adenosine Receptor

Ferran Sanz, Manuel Pastor, Johan Åqvist, 2004, Chembiochem : a European journal of chemical biology.

Legacy data sharing to improve drug safety assessment: the eTOX project

Anne Hersey, Søren Brunak, Anthony J. Brookes, 2017, Nature Reviews Drug Discovery.

Modeling Complexes of Transmembrane Proteins: Systematic Analysis of ProteinProtein Docking Tools

Ferran Sanz, Jana Selent, Manuel Pastor, 2013, Molecular informatics.

Multistructure 3D-QSAR studies on a series of conformationally constrained butyrophenones docked into a new homology model of the 5-HT2A receptor.

Ferran Sanz, María Isabel Loza, Cristina Dezi, 2007, Journal of medicinal chemistry.

Progress in the structural prediction of G protein‐coupled receptors: D3 receptor in complex with eticlopride

Laura López, Jana Selent, Cristian Obiol-Pardo, 2011, Proteins.

SHOP: A Method For Structure‐Based Fragment and Scaffold Hopping

Ismael Zamora, Manuel Pastor, Simon Cross, 2009, ChemMedChem.

Fractal dimension as a measure of surface roughness of G protein-coupled receptors: implications for structure and function

Pau Carrió, Jana Selent, Cristian Obiol-Pardo, 2012, Journal of Molecular Modeling.

Anchor-GRIND: filling the gap between standard 3D QSAR and the GRid-INdependent descriptors.

Ferran Sanz, Ismael Zamora, Manuel Pastor, 2005, Journal of medicinal chemistry.

Hepatotoxicity Prediction by Systems Biology Modeling of Disturbed Metabolic Pathways Using Gene Expression Data.

Pablo Carbonell, Ferran Sanz, Oriol López-Massaguer, 2018, Methods in molecular biology.

Multi‐Component Protein – Protein Docking Based Protocol with External Scoring for Modeling Dimers of G Protein‐Coupled Receptors

Stefan Dove, Antti Poso, Pau Carrió, 2015, Molecular informatics.

Quantitative structure-activity relationships for primary aerobic biodegradation of organic chemicals in pristine surface waters: starting points for predicting biodegradation under acclimatization.

Tom M. Nolte, Manuel Pastor, M. Pastor, 2018, Environmental science. Processes & impacts.

GOLPE-Guided Region Selection

Gabriele Cruciani, Sergio Clementi, Manuel Pastor, 1998 .

Ligand based and structural based modeling for the understanding, classification and prediction ofmitochondrial toxicity

Barbara Zdrazil, Gerhard F. Ecker, Manuel Pastor, 2018, Toxicology Letters.

GRID/GOLPE 3D-QSAR Study on a Set of Benzamides and Naphtamides, with Affinity for the Dopamine D3 Receptor Subtype

Age K. Smilde, Gabriele Cruciani, Sergio Clementi, 1997 .

Multi‐Receptor Binding Profile of Clozapine and Olanzapine: A Structural Study Based on the New β2 Adrenergic Receptor Template

Ferran Sanz, Laura López, Jana Selent, 2008, ChemMedChem.