Scientific topics
Keywords
ITMO
Dominique Douguet Research scientist in cheminformatics and structural bioinformatics
Course and current status
2019-present Director of the GDR BigDataChim
2019-present Member of the executive board of the National Infrastructure ChemBioFrance
2007-present Research Scientist (Inserm), Institut de Pharmacologie Moléculaire et Cellulaire (CNRS UMR7275, 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 the @TOME server 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 cheminformatic oriented database of the FDA approved drugs and active metabolites (Molecular structures, Pharmacokinetics, Pharmacodynamics and Registration data)
- 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
Examples of studies:
- Molecular Modeling of ion channels (e.g.: TREKs potassium channels, ASICs channels, PIEZO1 channel...) and of their openers/blockers
- Homology modeling of the 3D structure of proteins
- Structure- and ligand- based virtual screenings to select ligands from large collections of small molecules
- Structure-Activity Relationships (SAR) studies and hit-to-lead optimization
- de novo drug design
