Virtual screening of chemical libraries, Nature, vol.55, issue.7019, pp.862-865, 2004. ,
DOI : 10.1093/nar/30.1.255
Virtual screening strategies in drug discovery, Current Opinion in Chemical Biology, vol.11, issue.5, pp.494-502, 2007. ,
DOI : 10.1016/j.cbpa.2007.08.033
Receptorbased computational screening of compound databases: the main docking-scoring engines, Curr Protein Pept Sci, vol.7, pp.369-393, 2006. ,
Essential Factors for Successful Virtual Screening, Mini-Reviews in Medicinal Chemistry, vol.8, issue.1, pp.63-72, 2008. ,
DOI : 10.2174/138955708783331540
High-throughput docking as a source of novel drug leads, Current Opinion in Chemical Biology, vol.8, issue.4, pp.365-370, 2004. ,
DOI : 10.1016/j.cbpa.2004.05.001
Computer-Aided Drug Design: Integration of Structure-Based and Ligand-Based Approaches in Drug Design, Current Computer Aided-Drug Design, vol.3, issue.2, pp.341-352, 2007. ,
DOI : 10.2174/157340907780809516
How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space, Journal of Chemical Information and Modeling, vol.49, issue.1, pp.108-119, 2009. ,
DOI : 10.1021/ci800249s
FAF-Drugs: free ADME/tox filtering of compound collections, Nucleic Acids Research, vol.34, issue.Web Server, pp.738-744, 2006. ,
DOI : 10.1093/nar/gkl065
URL : https://hal.archives-ouvertes.fr/inserm-00106930
FAF-Drugs2: Free ADME/tox filtering tool to assist drug discovery and chemical biology projects, BMC Bioinformatics, vol.9, issue.1, p.396, 2008. ,
DOI : 10.1186/1471-2105-9-396
URL : http://doi.org/10.1186/1471-2105-9-396
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules, Journal of Chemical Information and Modeling, vol.28, issue.1, pp.31-36, 1988. ,
DOI : 10.1021/ci00057a005
SMILES. 2. Algorithm for generation of unique SMILES notation, Journal of Chemical Information and Modeling, vol.29, issue.2, pp.97-101, 1988. ,
DOI : 10.1021/ci00062a008
Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited, Journal of Chemical Information and Modeling, vol.32, issue.3, pp.244-255, 1992. ,
DOI : 10.1021/ci00007a012
From atoms and bonds to three-dimensional atomic coordinates: automatic model builders, Chemical Reviews, vol.93, issue.7, pp.2567-2581, 1993. ,
DOI : 10.1021/cr00023a012
Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics, Current Pharmaceutical Design, vol.12, issue.17, pp.2111-2120, 2006. ,
DOI : 10.2174/138161206777585274
Assessing the performance of OMEGA with respect to retrieving bioactive conformations, Journal of Molecular Graphics and Modelling, vol.21, issue.5, pp.449-462, 2003. ,
DOI : 10.1016/S1093-3263(02)00204-8
Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst:?? A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations, Journal of Chemical Information and Modeling, vol.46, issue.4, pp.1848-1861, 2006. ,
DOI : 10.1021/ci060084g
Reproducing the conformations of protein-bound ligands: a critical evaluation of several popular conformational searching tools ,
Small Molecule Conformational Preferences Derived from Crystal Structure Data. A Medicinal Chemistry Focused Analysis, Journal of Chemical Information and Modeling, vol.48, issue.1, pp.1-24, 2008. ,
DOI : 10.1021/ci7002494
URL : http://doi.org/10.1021/ci7002494
Comparative Analysis of Protein-Bound Ligand Conformations with Respect to Catalyst's Conformational Space Subsampling Algorithms, Journal of Chemical Information and Modeling, vol.45, issue.2, pp.422-430, 2005. ,
DOI : 10.1021/ci049753l
MED-3DMC: A new tool to generate 3D conformation ensembles of small molecules with a Monte Carlo sampling of the conformational space, European Journal of Medicinal Chemistry, vol.44, issue.4 ,
DOI : 10.1016/j.ejmech.2008.09.052
Frog: a FRee Online druG 3D conformation generator, Nucleic Acids Research, vol.35, issue.Web Server, pp.568-572, 2007. ,
DOI : 10.1093/nar/gkm289
URL : https://hal.archives-ouvertes.fr/hal-00195296
Generating Conformer Ensembles Using a Multiobjective Genetic Algorithm, Journal of Chemical Information and Modeling, vol.47, issue.6, pp.2462-2474, 2007. ,
DOI : 10.1021/ci6005646
Comparison of automatic three-dimensional model builders, Journal of chemical information and computer sciences, vol.34, p.1000, 1994. ,
CAESAR:?? A New Conformer Generation Algorithm Based on Recursive Buildup and Local Rotational Symmetry Consideration, Journal of Chemical Information and Modeling, vol.47, issue.5, pp.1923-1932, 2007. ,
DOI : 10.1021/ci700136x
Tork: Conformational analysis method for molecules and complexes, Journal of Computational Chemistry, vol.4, issue.16, pp.1987-1998, 2003. ,
DOI : 10.1002/jcc.10325
MS-DOCK: Accurate multiple conformation generator and rigid docking protocol for multi-step virtual ligand screening, BMC Bioinformatics, vol.9, issue.1, 2008. ,
DOI : 10.1186/1471-2105-9-184
AMMP-Vis, Proceedings of the ACM symposium on Virtual reality software and technology , VRST '05, pp.8-15, 2005. ,
DOI : 10.1145/1101616.1101620
VEGA ??? An open platform to develop chemo-bio-informatics applications, using plug-in architecture and script programming, Journal of Computer-Aided Molecular Design, vol.18, issue.3, pp.167-173, 2004. ,
DOI : 10.1023/B:JCAM.0000035186.90683.f2
Diverse, High-Quality Test Set for the Validation of Protein???Ligand Docking Performance, Journal of Medicinal Chemistry, vol.50, issue.4, pp.726-741, 2007. ,
DOI : 10.1021/jm061277y
The Cambridge Structural Database: a quarter of a million crystal structures and rising, Acta Crystallographica Section B Structural Science, vol.58, issue.3, pp.380-388, 2002. ,
DOI : 10.1107/S0108768102003890
The Protein Data Bank, Nucleic Acids Research, vol.28, issue.1, pp.235-242, 2000. ,
DOI : 10.1093/nar/28.1.235
Molecular mechanics calculations on rous sarcoma virus protease with peptide substrates, Protein Science, vol.3, issue.11, pp.2365-2374, 1997. ,
DOI : 10.1002/pro.5560061110
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations, Journal of the American Chemical Society, vol.114, issue.25, pp.10024-10035, 1992. ,
DOI : 10.1021/ja00051a040
Distance geometry and molecular conformations, 1988. ,
Conformational analysis using distance geometry methods, Journal of Molecular Graphics and Modelling, vol.15, issue.1, pp.18-36, 1997. ,
DOI : 10.1016/S1093-3263(97)00014-4
A new model for calculating atomic charges in molecules, Tetrahedron Letters, vol.19, issue.34, pp.3181-3184, 1978. ,
DOI : 10.1016/S0040-4039(01)94977-9