Personal information

QSAR/chemoinformatics/pharmacophores/regulatory toxicology/drug discovery/virtual screening
Spain

Biography

Since 2010: independent consultant in the area of computer science and molecular modeling for different companies and chemical-pharmaceutical groups, and since 2012 as founder and director of ProtoQSAR.
2007-2010: Scientific collaborator in the Laboratory of Structural Biochemistry, Príncipe Felipe Research Center (CIPF), Valencia. Responsible for the computational management of the database of available chemical compounds.
2001-2007: Senior scientist in the molecular modeling group of the company CEREP (Paris, France). Project Manager in different drug design projects, computational management of the company's compound databases and the development of models for the generation of focused chemical libraries (GPCRs, CNS, kinases).
1998-2001: Postdoctoral position in the "Groupe de Chimie Informatique et Modélisation" of ITODYS - CNRS and the Faculté de Médecine (Université Paris VII). Project developed: "Computer design and experimental evaluation (in vitro and in vivo) of new active drugs against opportunistic AIDS infections".
1998: PhD in Pharmacy (University of Valencia), title of the doctoral thesis "Application of Molecular Connectivity to the selection of new drugs with potential antiprotozoal activity”.

Activities

Employment (5)

MolDrug AI Systems SL: Valencia, ES

2018-08 to present | Director
Employment
Source: Self-asserted source
Rafael Gozalbes

ProtoQSAR SL: Paterna (Valencia), ES

2012-09 to present | Director
Employment
Source: Self-asserted source
Rafael Gozalbes

Centro de Investigacion Principe Felipe: Valencia, ES

2007 to 2010 | Senior Scientist (Structural Biochemistry)
Employment
Source: Self-asserted source
Rafael Gozalbes

CEREP: Paris, FR

2001 to 2007 | Senior Scientist (Molecular Modeling)
Employment
Source: Self-asserted source
Rafael Gozalbes

ITODYS (CNRS) and Faculté de Médécine PAris VII: Paris, FR

1998 to 2001 | Postdoctoral
Employment
Source: Self-asserted source
Rafael Gozalbes

Education and qualifications (2)

Facultad de Farmacia, Universidad de Valencia: Valencia, ES

1998 | PhD in Pharmacy (Departamento de Qu´ímica-Física)
Education
Source: Self-asserted source
Rafael Gozalbes

Facultad de Farmacia, Universidad de Valencia: Valencia, ES

1991 | Pharmacist
Education
Source: Self-asserted source
Rafael Gozalbes

Works (24)

Elucidating the aryl hydrocarbon receptor antagonism from a chemical-structural perspective.

SAR and QSAR in environmental research
2020-01 | Journal article
Contributors: Goya-Jorge E; Doan TQ; Scippo ML; Muller M; Giner RM; Barigye SJ; Gozalbes R
Source: Self-asserted source
Rafael Gozalbes via Europe PubMed Central

A new split-luciferase complementation assay identifies pentachlorophenol as an inhibitor of apoptosome formation.

FEBS open bio
2019-05 | Journal article
Contributors: Tashakor A; H-Dehkordi M; O'Connell E; Gomez Ganau S; Gozalbes R; Eriksson LA; Hosseinkhani S; Fearnhead HO
Source: Self-asserted source
Rafael Gozalbes via Europe PubMed Central

Discriminating Drug-Like Compounds by Partition Trees with Quantum Similarity Indices and Graph Invariants.

Current pharmaceutical design
2016-01 | Journal article
Contributors: Julián-Ortiz JV; Gozalbes R; Besalú E
Source: Self-asserted source
Rafael Gozalbes via Europe PubMed Central

Small Molecule Inhibition of ERK Dimerization Prevents Tumorigenesis by RAS-ERK Pathway Oncogenes.

Cancer cell
2015-08 | Journal article
Contributors: Herrero A; Pinto A; Colón-Bolea P; Casar B; Jones M; Agudo-Ibáñez L; Vidal R; Tenbaum SP; Nuciforo P; Valdizán EM et al.
Source: Self-asserted source
Rafael Gozalbes via Europe PubMed Central

Hit identification of novel heparanase inhibitors by structure- and ligand-based approaches.

Bioorganic & medicinal chemistry
2013-01 | Journal article
Contributors: Gozalbes R; Mosulén S; Ortí L; Rodríguez-Díaz J; Carbajo RJ; Melnyk P; Pineda-Lucena A
Source: Self-asserted source
Rafael Gozalbes via Europe PubMed Central

Rational generation of focused chemical libraries: an update on computational approaches.

Combinatorial chemistry & high throughput screening
2011-07 | Journal article
Contributors: Gozalbes R
Source: Self-asserted source
Rafael Gozalbes via Europe PubMed Central

Small molecule databases and chemical descriptors useful in chemoinformatics: an overview.

Combinatorial chemistry & high throughput screening
2011-07 | Journal article
Contributors: Gozalbes R; Pineda-Lucena A
Source: Self-asserted source
Rafael Gozalbes via Europe PubMed Central

QSAR-based permeability model for drug-like compounds.

Bioorganic & medicinal chemistry
2011-03 | Journal article
Contributors: Gozalbes R; Jacewicz M; Annand R; Tsaioun K; Pineda-Lucena A
Source: Self-asserted source
Rafael Gozalbes via Europe PubMed Central

QSAR-based solubility model for drug-like compounds.

Bioorganic & medicinal chemistry
2010-08 | Journal article
Contributors: Gozalbes R; Pineda-Lucena A
Source: Self-asserted source
Rafael Gozalbes via Europe PubMed Central

Contributions of computational chemistry and biophysical techniques to fragment-based drug discovery.

Current medicinal chemistry
2010-01 | Journal article
Contributors: Gozalbes R; Carbajo RJ; Pineda-Lucena A
Source: Self-asserted source
Rafael Gozalbes via Europe PubMed Central

Development and NMR validation of minimal pharmacophore hypotheses for the generation of fragment libraries enriched in heparanase inhibitors.

Journal of computer-aided molecular design
2009-05 | Journal article
Contributors: Gozalbes R; Mosulén S; Carbajo RJ; Pineda-Lucena A
Source: Self-asserted source
Rafael Gozalbes via Europe PubMed Central

Development and validation of a pharmacophore-based QSAR model for the prediction of CNS activity.

ChemMedChem
2009-02 | Journal article
Contributors: Gozalbes R; Barbosa F; Nicolaï E; Horvath D; Froloff N
Source: Self-asserted source
Rafael Gozalbes via Europe PubMed Central

Development and experimental validation of a docking strategy for the generation of kinase-targeted libraries.

Journal of medicinal chemistry
2008-05 | Journal article
Contributors: Gozalbes R; Simon L; Froloff N; Sartori E; Monteils C; Baudelle R
Source: Self-asserted source
Rafael Gozalbes via Europe PubMed Central

Design, synthesis and activity against Toxoplasma gondii, Plasmodium spp., and Mycobacterium tuberculosis of new 6-fluoroquinolones.

European journal of medicinal chemistry
2006-09 | Journal article
Contributors: Anquetin G; Greiner J; Mahmoudi N; Santillana-Hayat M; Gozalbes R; Farhati K; Derouin F; Aubry A; Cambau E; Vierling P
Source: Self-asserted source
Rafael Gozalbes via Europe PubMed Central

QSAR modeling of in vitro inhibition of cytochrome P450 3A4.

Journal of chemical information and modeling
2006-09 | Journal article
Contributors: Mao B; Gozalbes R; Barbosa F; Migeon J; Merrick S; Kamm K; Wong E; Costales C; Shi W; Wu C et al.
Source: Self-asserted source
Rafael Gozalbes via Europe PubMed Central

G-protein-coupled receptor affinity prediction based on the use of a profiling dataset: QSAR design, synthesis, and experimental validation.

Journal of medicinal chemistry
2005-10 | Journal article
Contributors: Rolland C; Gozalbes R; Nicolaï E; Paugam MF; Coussy L; Barbosa F; Horvath D; Revah F
Source: Self-asserted source
Rafael Gozalbes via Europe PubMed Central

Synthesis of new fluoroquinolones and evaluation of their in vitro activity on Toxoplasma gondii and Plasmodium spp.

Bioorganic & medicinal chemistry letters
2004-06 | Journal article
Contributors: Anquetin G; Rouquayrol M; Mahmoudi N; Santillana-Hayat M; Gozalbes R; Greiner J; Farhati K; Derouin F; Guedj R; Vierling P
Source: Self-asserted source
Rafael Gozalbes via Europe PubMed Central

[New methodologic approaches in antimalarial molecular research]

Medecine tropicale : revue du Corps de sante colonial
2004-01 | Journal article
Contributors: Gozalbes R; Mahmoudi N; Mazier D; Danis M; Derouin F
Source: Self-asserted source
Rafael Gozalbes via Europe PubMed Central

Use of molecular topology for the prediction of physico-chemical, pharmacokinetic and toxicological properties of a group of antihistaminic drugs.

International journal of pharmaceutics
2002-10 | Journal article
Contributors: Duart MJ; Antón-Fos GM; de Julian-Ortiz JV; Gozalbes R; Gálvez J; García-Domenech R
Source: Self-asserted source
Rafael Gozalbes via Europe PubMed Central

Application of topological descriptors in QSAR and drug design: history and new trends.

Current drug targets. Infectious disorders
2002-03 | Journal article
Contributors: Gozalbes R; Doucet JP; Derouin F
Source: Self-asserted source
Rafael Gozalbes via Europe PubMed Central

Anti-toxoplasma activities of 24 quinolones and fluoroquinolones in vitro: prediction of activity by molecular topology and virtual computational techniques.

Antimicrobial agents and chemotherapy
2000-10 | Journal article
Contributors: Gozalbes R; Brun-Pascaud M; Garcia-Domenech R; Galvez J; Girard PM; Doucet JP; Derouin F
Source: Self-asserted source
Rafael Gozalbes via Europe PubMed Central

Prediction of quinolone activity against Mycobacterium avium by molecular topology and virtual computational screening.

Antimicrobial agents and chemotherapy
2000-10 | Journal article
Contributors: Gozalbes R; Brun-Pascaud M; García-Domenech R; Gálvez J; Girard PM; Doucet JP; Derouin F
Source: Self-asserted source
Rafael Gozalbes via Europe PubMed Central

Discovery of new antimalarial compounds by use of molecular connectivity techniques.

The Journal of pharmacy and pharmacology
1999-02 | Journal article
Contributors: Gozalbes R; Gálvez J; Moreno A; García-Domenech R
Source: Self-asserted source
Rafael Gozalbes via Europe PubMed Central

Molecular search of new active drugs against Toxoplasma gondii.

SAR and QSAR in environmental research
1999-01 | Journal article
Contributors: Gozalbes R; Gálvez J; García-Domenech R; Derouin F
Source: Self-asserted source
Rafael Gozalbes via Europe PubMed Central