- Biyuzan H., Masrour M.-A., Grandmougin L., Payan F. and Douguet D., SENSAAS-Flex: a joint optimization approach for aligning 3D shapes and exploring the molecular conformation space, Bioinformatics, 2024
doi: 10.1093/bioinformatics/btae105
- Douguet D. and Payan F., SenSaaS: Shape-based Alignment by Registration of Colored Point-based Surfaces, Molecular Informatics, 2020, 8, 2000081.
- Data sets (Chemical structures, Pharmacokinetic, Pharmacodynamic and Registration data):
Data sets representative of the Structures and Experimental Properties of FDA-approved Drugs, Douguet D., ACS Med Chem Lett., 2018, 9(3):204-209.
doi: 10.1021/acsmedchemlett.7b00462
- Website/Database:
Pihan E., Colliandre L., Guichou J.-F. and Douguet D., e-Drug3D: 3D structure collections dedicated to drug repurposing and fragment-based drug design, Bioinformatics, 2012, 28(11):1540-1.
doi: 10.1093/bioinformatics/bts186
- Web server:
Douguet D., e-LEA3D: a computational-aided drug design web server, Nucleic Acids Research, 38(Web Server issue):W615-21, 2010.
doi: 10.1093/nar/gkq322
- Program/algorithm:
Douguet D, Munier-Lehmann H, Labesse G, Pochet S., LEA3D: a computer-aided ligand design for structure-based drug design, J Med Chem., 48(7), 2457-68, 2005.
doi: 10.1021/jm0492296
Douguet D., Thoreau E. and Grassy G., LEA (Ligand by Evolutionary Algorithm): A Genetic Algorithm for the Automated Generation of Small Organic Molecules, J. Comput.-Aided Mol. Design, 2000, 14, 449-466.
Riniker S. and Landrum G. A., Better informed distance geometry: Using what we knowto improve conformation generation,J. Chem. Inf. Model., 2015, 55, 2562:2574.
Korb O, Stützle T, Exner TE., Empirical scoring functions for advanced protein-ligand docking with PLANTS. J Chem Inf Model., 49(1), 84-96, 2009.doi: 10.1021/ci800298z
Dolinsky TJ, Nielsen JE, McCammon JA, Baker NA. PDB2PQR: an automated pipeline for the setup, execution, and analysis of Poisson-Boltzmann electrostatics calculations. Nucleic Acids Research, 32, W665-W667, 2004.doi: 10.1093/nar/gkh381