‪Manuel Pastor (ORCID: 0000-0001-8850-1341)‬

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Gabriele CrucianiUniversità di PerugiaVerifierad e-postadress på unipg.it
Jana SelentHospital del Mar Medical Research Institute (IMIM) DCEXS, Pompeu Fabra University (UPF)Verifierad e-postadress på upf.edu
Ramon Guixà-GonzálezInstitute for Advanced Chemistry of Catalonia (IQAC), SpainVerifierad e-postadress på iqac.csic.es
Javier SaizProfessor of Biomedical EngineeringVerifierad e-postadress på gbio.i3bh.es
Marcel LeistToxicology and Biomedicine, University of KonstanzVerifierad e-postadress på uni.kn
Julio Gomis-Tena Dolzci2B - Centro de Investigación e Innovación en BioingenieríaVerifierad e-postadress på eln.upv.es
CENTENO N BUniversitat Pompeu Fabra (UPF)Verifierad e-postadress på upf.edu
Gerhard F EckerProfessor of Pharmacoinformatics, University of ViennaVerifierad e-postadress på univie.ac.at
Julio Alvarez-BuillaEmeritus Professor of Organic Chemistry, Universidad de AlcalaVerifierad e-postadress på uah.es
Gianni De FabritiisComputational Science Laboratory, Icrea Research Professor, AcelleraVerifierad e-postadress på upf.edu
Barbara ZdrazilEuropean Bioinformatics Institute (EMBL-EBI)Verifierad e-postadress på ebi.ac.uk
Hugo Gutierrez-de-TeranTenured Scientist, CSIC and professor of Computational Biochemistry, Uppsala UniversityVerifierad e-postadress på csic.es
Oriol López MassaguerTelefónicaVerifierad e-postadress på alumni.upf.edu
Filipe Miguel AreiasProfesor de Química, Universidad de YachayVerifierad e-postadress på yachaytech.edu.ec
Sylvia EscherFraunhofer ITEMVerifierad e-postadress på item.fraunhofer.de
Hector Martinez-SearaInstitute of Organic Chemistry and Biochemistry, Czech Academy of SciencesVerifierad e-postadress på uochb.cas.cz
Thomas FoxVirginia TechVerifierad e-postadress på vt.edu
Agnieszka A. KaczorMedical University of LublinVerifierad e-postadress på umlub.pl
Ismael Rodríguez-EspigaresPostdoctoral researcher, Universidad Pompeu FabraVerifierad e-postadress på upf.edu
agostino brunoVerifierad e-postadress på unipr.it

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Manuel Pastor (ORCID: 0000-0001-8850-1341)

Head of Pharmacoinformatics laboratory, University Pompeu Fabra

Verifierad e-postadress på upf.edu - Startsida

computational toxicology risk assessment drug safety QSAR machine learning


Titel Sortera efter citat Sortera efter år Sortera efter titel	Citeras av Citeras av	År
GRid-INdependent descriptors (GRIND): a novel class of alignment-independent three-dimensional molecular descriptors M Pastor, G Cruciani, I McLay, S Pickett, S Clementi Journal of medicinal chemistry 43 (17), 3233-3243, 2000	645	2000
VolSurf: a new tool for the pharmacokinetic optimization of lead compounds G Cruciani, M Pastor, W Guba European Journal of Pharmaceutical Sciences 11, S29-S39, 2000	538	2000
GRID/CPCA: a new computational tool to design selective ligands MA Kastenholz, M Pastor, G Cruciani, EEJ Haaksma, T Fox Journal of Medicinal Chemistry 43 (16), 3033-3044, 2000	269	2000
Smart region definition: a new way to improve the predictive ability and interpretability of three-dimensional quantitative structure− activity relationships M Pastor, G Cruciani, S Clementi Journal of medicinal chemistry 40 (10), 1455-1464, 1997	184	1997
Membrane cholesterol access into a G-protein-coupled receptor R Guixà-González, JL Albasanz, I Rodriguez-Espigares, M Pastor, F Sanz, ... Nature communications 8 (1), 14505, 2017	170	2017
Comparative binding energy analysis of HIV-1 protease inhibitors: incorporation of solvent effects and validation as a powerful tool in receptor-based drug design C Pérez, M Pastor, AR Ortiz, F Gago Journal of Medicinal Chemistry 41 (6), 836-852, 1998	161	1998
Towards grouping concepts based on new approach methodologies in chemical hazard assessment: the read-across approach of the EU-ToxRisk project SE Escher, H Kamp, SH Bennekou, A Bitsch, C Fisher, R Graepel, ... Archives of toxicology 93, 3643-3667, 2019	140	2019
A strategy for the incorporation of water molecules present in a ligand binding site into a three-dimensional quantitative structure− activity relationship analysis M Pastor, G Cruciani, KA Watson Journal of Medicinal Chemistry 40 (25), 4089-4102, 1997	129	1997
Development and validation of AMANDA, a new algorithm for selecting highly relevant regions in molecular interaction fields A Duran, GC Martinez, M Pastor Journal of chemical information and modeling 48 (9), 1813-1823, 2008	125	2008
Induced effects of sodium ions on dopaminergic G-protein coupled receptors J Selent, F Sanz, M Pastor, G De Fabritiis PLoS computational biology 6 (8), e1000884, 2010	123	2010
Membrane omega-3 fatty acids modulate the oligomerisation kinetics of adenosine A_2A and dopamine D₂ receptors R Guixà-González, M Javanainen, M Gómez-Soler, B Cordobilla, ... Scientific reports 6 (1), 19839, 2016	122	2016
A multiscale simulation system for the prediction of drug-induced cardiotoxicity C Obiol-Pardo, J Gomis-Tena, F Sanz, J Saiz, M Pastor Journal of chemical information and modeling 51 (2), 483-492, 2011	107	2011
3D-QSAR methods on the basis of ligand–receptor complexes. Application of COMBINE and GRID/GOLPE methodologies to a series of CYP1A2 ligands JJ Lozano, M Pastor, G Cruciani, K Gaedt, NB Centeno, F Gago, F Sanz Journal of Computer-Aided Molecular Design 14, 341-353, 2000	103	2000
Anchor− grind: Filling the gap between standard 3d qsar and the grid-independent descriptors F Fontaine, M Pastor, I Zamora, F Sanz Journal of medicinal chemistry 48 (7), 2687-2694, 2005	102	2005
Incorporating molecular shape into the alignment-free Grid-Independent Descriptors F Fontaine, M Pastor, F Sanz Journal of medicinal chemistry 47 (11), 2805-2815, 2004	98	2004
Internationalization of read-across as a validated new approach method (NAM) for regulatory toxicology C Rovida, T Barton-Maclaren, E Benfenati, F Caloni, PC Chandrasekera, ... Altex 37 (4), 579, 2020	85	2020
Surface descriptors for protein− ligand affinity prediction I Zamora, T Oprea, G Cruciani, M Pastor, AL Ungell Journal of medicinal chemistry 46 (1), 25-33, 2003	85	2003
A high-throughput approach to identify specific neurotoxicants/developmental toxicants in human neuronal cell function assays J Delp, S Gutbier, S Klima, L Hoelting, K Pinto-Gil, JH Hsieh, M Aichem, ... Altex 35 (2), 235, 2018	78	2018
Suitability of GRIND-based principal properties for the description of molecular similarity and ligand-based virtual screening A Duran, I Zamora, M Pastor Journal of chemical information and modeling 49 (9), 2129-2138, 2009	76	2009
Reliability of comparative molecular field analysis models: effects of data scaling and variable selection using a set of human synovial fluid phospholipase A2 inhibitors AR Ortiz, M Pastor, A Palomer, G Cruciani, F Gago, RC Wade Journal of medicinal chemistry 40 (7), 1136-1148, 1997	75	1997

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