List of works - Manuel Pastor

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

scientific article

3D-QSAR methods on the basis of ligand-receptor complexes. Application of COMBINE and GRID/GOLPE methodologies to a series of CYP1A2 ligands

scientific article published on 01 May 2000

A Novel Strategy for Improving Ligand Selectivity in Receptor-Based Drug Design

scientific article published on 01 November 1995

A Strategy for the Incorporation of Water Molecules Present in a Ligand Binding Site into a Three-Dimensional Quantitative Structure−Activity Relationship Analysis

article

A dynamic view of molecular switch behavior at serotonin receptors: implications for functional selectivity

scientific article

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

scientific article

A high-throughput approach to identify specific neurotoxicants/ developmental toxicants in human neuronal cell function assays

scientific article published on 21 January 2018

A multiscale simulation system for the prediction of drug-induced cardiotoxicity

scientific article published on 20 January 2011

A novel multilevel statistical method for the study of the relationships between multireceptorial binding affinity profiles and in vivo endpoints

scientific article published on 10 November 2009

A statistical study of the correlation between k′ or log k′ and log Pow for a group of benzene and naphthalene derivatives in micellar liquid chromatography using a C-18 column

article published in 1995

An automated tool for obtaining QSAR-ready series of compounds using semantic web technologies

scientific article published on 7 September 2017

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

scientific article

Applicability Domain ANalysis (ADAN): a robust method for assessing the reliability of drug property predictions

scientific article

Assessing factors that affect the growth of Corylus avellana cell suspension cultures: a statistical approach

article

Azino-Fused Benzimidazolium Salts as DNA Intercalating Agents. 2

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

scientific article

Comparative analysis of putative agonist-binding modes in the human A1 adenosine receptor

scientific article

Comparative binding energy (COMBINE) analysis of human neutrophil elastase inhibition by pyridone-containing trifluoromethylketones.

scientific article published in December 2001

Comparative binding energy analysis of HIV-1 protease inhibitors: incorporation of solvent effects and validation as a powerful tool in receptor-based drug design.

scientific article published in March 1998

Conformationally constrained butyrophenones as new pharmacological tools to study 5-HT 2A and 5-HT 2C receptor behaviours

scientific article published in April 2003

Detection of new biased agonists for the serotonin 5-HT2A receptor: modeling and experimental validation.

scientific article published on 6 February 2015

Development and validation of AMANDA, a new algorithm for selecting highly relevant regions in Molecular Interaction Fields

scientific article published on 12 August 2008

Development of an Infrastructure for the Prediction of Biological Endpoints in Industrial Environments. Lessons Learned at the eTOX Project

article

Distant collaboration in drug discovery: the LINK3D project

scientific article

Ensuring confidence in predictions: A scheme to assess the scientific validity of in silico models

article by Mark Hewitt et al published June 2015 in Advanced Drug Delivery Reviews

Equine estrogens impair nitric oxide production and endothelial nitric oxide synthase transcription in human endothelial cells compared with the natural 17{beta}-estradiol

scientific article published on 6 July 2010

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

scientific article published on 29 May 2012

GBR compounds and mepyramines as cocaine abuse therapeutics: chemometric studies on selectivity using grid independent descriptors (GRIND).

scientific article published on April 2002

GRID/CPCA: a new computational tool to design selective ligands.

scientific article published in August 2000

GRid-INdependent descriptors (GRIND): a novel class of alignment-independent three-dimensional molecular descriptors.

scientific article published in August 2000

Generating Modeling Data From Repeat-Dose Toxicity Reports.

scientific article published on 16 November 2017

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

article

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

scientific article

Hydrophobicity of Heterocycles: Determination of the Ï Values of Substituents on N-Phenylpyrazoles

scholarly article by Federico Gago et al published 1994 in QSAR and Combinatorial Science

In Silico QT and APD Prolongation Assay for Early Screening of Drug-Induced Proarrhythmic Risk.

scientific article published on 16 March 2018

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

scientific article

Induced effects of sodium ions on dopaminergic G-protein coupled receptors

scientific article

Inroads to predict in vivo toxicology-an introduction to the eTOX Project

scientific article

Integrative Modeling Strategies for Predicting Drug Toxicities at the eTOX Project

scientific article published on 11 June 2015

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

scientific article

Membrane cholesterol access into a G-protein-coupled receptor

scientific article

Membrane omega-3 fatty acids modulate the oligomerisation kinetics of adenosine A2A and dopamine D2 receptors

scientific article

Membrane-sensitive conformational states of helix 8 in the metabotropic Glu2 receptor, a class C GPCR

scientific article (publication date: 2012)

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

scientific article published on 6 August 2013

Molecular Modeling and Simulation of Membrane Lipid-Mediated Effects on GPCRs

scholarly article by S.K. Sadiq et al published 1 December 2012 in Current Medicinal Chemistry

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

scientific article published on 27 March 2015

Multi-receptor binding profile of clozapine and olanzapine: a structural study based on the new beta2 adrenergic receptor template

scientific article published in August 2008

Multistructure 3D-QSAR Studies on a Series of Conformationally Constrained Butyrophenones Docked into a New Homology Model of the 5-HT2AReceptor

article

N-(Pyridylmethyl)azinium Salts: Precursors of Pyridyl-stabilised Azinium N-Ylides

New Developments of EDISFAR Programs. Experimental Design in QSAR Practice

Novel approaches for modeling of the A1 adenosine receptor and its agonist binding site

scientific article published in March 2004

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

scientific article published on January 2013

Novel insights on the structural determinants of clozapine and olanzapine multi-target binding profiles

scholarly article by Jana Selent et al published April 2014 in European Journal of Medicinal Chemistry

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

QF2004B, a potential antipsychotic butyrophenone derivative with similar pharmacological properties to clozapine.

scientific article published on 11 May 2006

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

scientific article published in December 2017

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

scientific article published on 21 December 2012

Reliability of CoMFA Models: Effects of Data Scaling and Variable Selection using a Set of Human Synovial Fluid Phospholipase A2InhibitorsPrediction of Drug Binding Affinities by Comparative Binding Energy Analysis

scholarly article by Angel R. Ortiz et al published December 1997 in Journal of Medicinal Chemistry

Reliability of comparative molecular field analysis models: effects of data scaling and variable selection using a set of human synovial fluid phospholipase A2 inhibitors.

scientific article published on March 1997

Robust multivariate statistics and the prediction of protein secondary structure content.

scientific article published in July 1997

SHOP: a method for structure-based fragment and scaffold hopping.

scientific article published in March 2009

Scientific competency questions as the basis for semantically enriched open pharmacological space development

scientific article

Simulation of alternative binding modes in a structure-based QSAR study of HIV-1 protease inhibitors ⬇️

scientific article published on December 1, 1997

Smart region definition: a new way to improve the predictive ability and interpretability of three-dimensional quantitative structure-activity relationships

scientific article published in May 1997

Suitability of GRIND-Based Principal Properties for the Description of Molecular Similarity and Ligand-Based Virtual Screening

article published in 2009

Suitability of molecular descriptors for database mining. A comparative analysis

scientific article

Surface descriptors for protein-ligand affinity prediction

scientific article published in January 2003

Synthesis, 3D-QSAR, and structural modeling of benzolactam derivatives with binding affinity for the D(2) and D(3) receptors

scientific article published in August 2010

Synthesis, binding affinity and SAR of new benzolactam derivatives as dopamine D3 receptor ligands

scientific article published on 27 January 2009

Synthesis, binding affinity, and molecular docking analysis of new benzofuranone derivatives as potential antipsychotics

scientific article published on 11 September 2008

Synthesis, structure, and pharmacological evaluation of the stereoisomers of furnidipine.

scientific article published in July 1995

The EDISFAR Programs. Drug Series Design in Polysubstituted Prototypes

scholarly article by Manuel Pastor & Julio Alvarez-Builla published 1995 in QSAR and Combinatorial Science

The EDISFAR Programs. Rational Drug Series Design

The eTOX Library of Public Resources for in Silico Toxicity Prediction

scientific article

The eTOX data-sharing project to advance in silico drug-induced toxicity prediction

scientific article

Toward a unifying strategy for the structure-based prediction of toxicological endpoints

scientific article

Tungstate activates BK channels in a β subunit- and Mg2+-dependent manner: relevance for arterial vasodilatation

Use of alignment-free molecular descriptors in diversity analysis and optimal sampling of molecular libraries

scientific article

VolSurf: a new tool for the pharmacokinetic optimization of lead compounds

scientific article published on 01 October 2000

eTOXlab, an open source modeling framework for implementing predictive models in production environments

scientific article (publication date: 2015)

List of works by Manuel Pastor

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

3D-QSAR methods on the basis of ligand-receptor complexes. Application of COMBINE and GRID/GOLPE methodologies to a series of CYP1A2 ligands

A Novel Strategy for Improving Ligand Selectivity in Receptor-Based Drug Design

A Strategy for the Incorporation of Water Molecules Present in a Ligand Binding Site into a Three-Dimensional Quantitative Structure−Activity Relationship Analysis

A dynamic view of molecular switch behavior at serotonin receptors: implications for functional selectivity

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

A high-throughput approach to identify specific neurotoxicants/ developmental toxicants in human neuronal cell function assays

A multiscale simulation system for the prediction of drug-induced cardiotoxicity

A novel multilevel statistical method for the study of the relationships between multireceptorial binding affinity profiles and in vivo endpoints

A statistical study of the correlation between k′ or log k′ and log Pow for a group of benzene and naphthalene derivatives in micellar liquid chromatography using a C-18 column

An automated tool for obtaining QSAR-ready series of compounds using semantic web technologies

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

Applicability Domain ANalysis (ADAN): a robust method for assessing the reliability of drug property predictions

Assessing factors that affect the growth of Corylus avellana cell suspension cultures: a statistical approach

Azino-Fused Benzimidazolium Salts as DNA Intercalating Agents. 2

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

Comparative analysis of putative agonist-binding modes in the human A1 adenosine receptor

Comparative binding energy (COMBINE) analysis of human neutrophil elastase inhibition by pyridone-containing trifluoromethylketones.

Comparative binding energy analysis of HIV-1 protease inhibitors: incorporation of solvent effects and validation as a powerful tool in receptor-based drug design.

Conformationally constrained butyrophenones as new pharmacological tools to study 5-HT 2A and 5-HT 2C receptor behaviours

Detection of new biased agonists for the serotonin 5-HT2A receptor: modeling and experimental validation.

Development and validation of AMANDA, a new algorithm for selecting highly relevant regions in Molecular Interaction Fields

Development of an Infrastructure for the Prediction of Biological Endpoints in Industrial Environments. Lessons Learned at the eTOX Project

Distant collaboration in drug discovery: the LINK3D project

Ensuring confidence in predictions: A scheme to assess the scientific validity of in silico models

Equine estrogens impair nitric oxide production and endothelial nitric oxide synthase transcription in human endothelial cells compared with the natural 17{beta}-estradiol

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

GBR compounds and mepyramines as cocaine abuse therapeutics: chemometric studies on selectivity using grid independent descriptors (GRIND).

GRID/CPCA: a new computational tool to design selective ligands.

GRid-INdependent descriptors (GRIND): a novel class of alignment-independent three-dimensional molecular descriptors.

Generating Modeling Data From Repeat-Dose Toxicity Reports.

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

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

Hydrophobicity of Heterocycles: Determination of the Ï Values of Substituents on N-Phenylpyrazoles

In Silico QT and APD Prolongation Assay for Early Screening of Drug-Induced Proarrhythmic Risk.

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

Induced effects of sodium ions on dopaminergic G-protein coupled receptors

Inroads to predict in vivo toxicology-an introduction to the eTOX Project

Integrative Modeling Strategies for Predicting Drug Toxicities at the eTOX Project

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

Membrane cholesterol access into a G-protein-coupled receptor

Membrane omega-3 fatty acids modulate the oligomerisation kinetics of adenosine A2A and dopamine D2 receptors

Membrane-sensitive conformational states of helix 8 in the metabotropic Glu2 receptor, a class C GPCR

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

Molecular Modeling and Simulation of Membrane Lipid-Mediated Effects on GPCRs

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

Multi-receptor binding profile of clozapine and olanzapine: a structural study based on the new beta2 adrenergic receptor template

Multistructure 3D-QSAR Studies on a Series of Conformationally Constrained Butyrophenones Docked into a New Homology Model of the 5-HT2AReceptor

N-(Pyridylmethyl)azinium Salts: Precursors of Pyridyl-stabilised Azinium N-Ylides

New Developments of EDISFAR Programs. Experimental Design in QSAR Practice

Novel approaches for modeling of the A1 adenosine receptor and its agonist binding site

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

Novel insights on the structural determinants of clozapine and olanzapine multi-target binding profiles

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

QF2004B, a potential antipsychotic butyrophenone derivative with similar pharmacological properties to clozapine.

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

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

Reliability of CoMFA Models: Effects of Data Scaling and Variable Selection using a Set of Human Synovial Fluid Phospholipase A2InhibitorsPrediction of Drug Binding Affinities by Comparative Binding Energy Analysis

Reliability of comparative molecular field analysis models: effects of data scaling and variable selection using a set of human synovial fluid phospholipase A2 inhibitors.

Robust multivariate statistics and the prediction of protein secondary structure content.

SHOP: a method for structure-based fragment and scaffold hopping.

Scientific competency questions as the basis for semantically enriched open pharmacological space development

Simulation of alternative binding modes in a structure-based QSAR study of HIV-1 protease inhibitors ⬇️

Smart region definition: a new way to improve the predictive ability and interpretability of three-dimensional quantitative structure-activity relationships

Suitability of GRIND-Based Principal Properties for the Description of Molecular Similarity and Ligand-Based Virtual Screening

Suitability of molecular descriptors for database mining. A comparative analysis

Surface descriptors for protein-ligand affinity prediction

Synthesis, 3D-QSAR, and structural modeling of benzolactam derivatives with binding affinity for the D(2) and D(3) receptors

Synthesis, binding affinity and SAR of new benzolactam derivatives as dopamine D3 receptor ligands

Synthesis, binding affinity, and molecular docking analysis of new benzofuranone derivatives as potential antipsychotics

Synthesis, structure, and pharmacological evaluation of the stereoisomers of furnidipine.

The EDISFAR Programs. Drug Series Design in Polysubstituted Prototypes

The EDISFAR Programs. Rational Drug Series Design

The eTOX Library of Public Resources for in Silico Toxicity Prediction

The eTOX data-sharing project to advance in silico drug-induced toxicity prediction

Toward a unifying strategy for the structure-based prediction of toxicological endpoints

Tungstate activates BK channels in a β subunit- and Mg2+-dependent manner: relevance for arterial vasodilatation

Use of alignment-free molecular descriptors in diversity analysis and optimal sampling of molecular libraries

VolSurf: a new tool for the pharmacokinetic optimization of lead compounds