David Haubertin 27, Rue Payen – 51100 Reims – France +33 3 26 07 01 19 / +33 6 98 01 43 62
[email protected] http://d.y.haubertin.free.fr Date of Birth : 15th March 1975
Computational Chemist Objective: Working as a Research Scientist in Drug Discovery
Work Experience 2005 …
AstraZeneca (Reims-France), Postdoctoral fellow. Development of QSAR methods for DMPK targeted molecular design.
Goals
Answer the question: “What modification should be brought to a lead to improve its properties?”: Reverse QSAR. Solubility, LogD and Protein Binding data for corporate collection. MySQL database, Apache Server, CGI, SMILES manipulation scripts, Perl. Successfully implemented a substitution database and its web interface. Can be directly queried by medicinal chemists within AstraZeneca.
Tools Results
Data mining in lead optimization projects / Oncology. QSAR: PLS / Bayesian Neural Networks models of PhysChem, PK/PD data. 2003-2005
Commissariat à l’Energie Atomique (Saclay-France), Postdoctoral fellow. In silico investigation of ABC transporters. Group of Dr. S. Orlowski.
Goals Tools Results
Investigate MsbA and P-gp, Transmembrane proteins. Homology modelling (Modeller), Molecular Dynamics (Gromacs), Perl scripts. Demonstrated that MsbA open structure (PDB: 1JSQ) is biologically relevant. Highlighted the importance of key residues in the interaction with the membrane.
Collaboration
Docking of monastrol analogues on the motor domain of KSP (FlexX/Gold).
1999-2003
University of Southampton (U.K.), PhD in Computational Chemistry. Industrial award from Novartis Pharma U.K. Group of Dr. J.W. Essex.
Goals Tools Results
Develop a simplified biological membrane and apply it to drug permeation. Molecular dynamics simulations, Gay-Berne potential, Fortran programming. This model while being faster than conventional models gives access to atomistic information. Application to small solutes permeability calculations (bioavailability).
1999 10 months
Commissariat à l’Énergie Atomique (Cadarache - France) - Military service. Study of crown ethers - ions complexes using molecular dynamics simulations.
1998 6 months
Quest International (Ashford - U.K.) - Research Training. Molecular modelling and QSAR on fragrance substantivity using Cerius2.
Education 1999-2003
PhD in computational chemistry The University of Southampton (U.K.), in the group of Dr. J.W. Essex. Industrial award from Novartis Pharma U.K.
1995-1998
Diplôme d’ingénieur chimiste École Nationale Supérieure de Chimie de Rennes (France) - Advanced postgraduate degree in chemistry and engineering.
Skills Languages
French (native), fluent in English (4 years spent in the U.K.), school notions in Spanish.
Software
JMP, Spotfire, Pipeline Pilot, R, Gromacs, Modeller, FlexX, Gold, HMMer and Sybyl.
Programming
Perl, HTML, MySQL and CGI. Fortran: experienced in algorithm development applied to molecular modelling. Development of a complete Molecular Dynamics program (PhD).
OS
Working under Linux/Unix workstations. System Administration experience under Linux. Regular use of Mac OS X, Windows 2K/XP.
Communication
Regular presentation of my work at conferences or meetings (English and French).
Leisure Activities Sports: mountain biking, skiing, swimming. Travelling: EU, Asia, Croatia.
References Available upon request
