Dominique Douguet - CV - Research scientist in cheminformatics and structural bioinformatics

E-mail :[email]
Phone : +33 4 93 95 77 22
Location : IPMC, Sophia Antipolis, France

Scientific topics

Computer Science
Chemistry

Keywords

ITMO

Last update 2025-10-20 10:13:44.84

Dominique Douguet Research scientist in cheminformatics and structural bioinformatics

Course and current status

2019-present Member of the executive board of the National Infrastructure CHEMBIOFRANCE

2019-2023 Director of the GDR BigDataChim

2007-present Research Scientist (Inserm), Institut de Pharmacologie Moléculaire et Cellulaire (CNRS UMR7275, Inserm U1323, Université Côte d'Azur), Sophia-Antipolis, France.

2007 Ability to direct PhD students ('HDR')

2003-2004 Sabbatical stay at SUNY Stony Brook University, NY, USA. Development of the Dockground project dedicated to the study of protein-protein interactions (Pr. I. Vakser's laboratory).

2000-2006 Research Scientist (Inserm), Centre de Biochimie Structurale, Université de Montpellier, France. Development of tools dedicated to fold-recognition and comparative modeling of proteins.

1999-2000 Computational Chemist (Postdoctoral fellowship). Hoechst Marion Roussel (AVENTIS), Romainville, France.

1996-99 Computational Chemist. Galderma R&D (L’Oréal and Nestlé subsidiary), Sophia-Antipolis, France. PhD thesis.

Scientific summary

Development of cheminformatic tools and databases for Pharmacology

Current developments:

e-Drug3D is a database of FDA and EMA approved drugs (molecular structures, active metabolites, pharmacokinetics, pharmacodynamics and registration data)

SENSAAS-Bioisostere identifies bioisosteric replacements and scaffold-hopping

SENSAAS-Flexx aligns molecules based on their 3D molecular shape

LEA3D is collection of computer programs to screen small molecule libraries (also called in silico or virtual screening), perform de novo drug design or build combinatorial libraries of compounds

Keywords:

Hit-to-Lead optimization
Structure- and ligand- based virtual screenings to select ligands from collections of small molecules
de novo drug design
Structure-Activity Relationships (SAR) studies
Molecular Modeling of ion channels (e.g.: TREKs potassium channels, ASICs channels, PIEZO1 channel...) and of their openers/blockers