Global mapping of pharmacological space, Nature Biotechnology, vol.96, issue.7, pp.805-815, 2006. ,
DOI : 10.1038/nbt1228
Chemoinformatics and Drug Discovery, Molecules, vol.7, issue.8, pp.566-600, 2002. ,
DOI : 10.3390/70800566
URL : http://doi.org/10.3390/70800566
pharmacology for drug discovery: methods for virtual ligand screening and profiling, British Journal of Pharmacology, vol.49, issue.1, pp.9-20, 2007. ,
DOI : 10.1038/sj.bjp.0707305
URL : http://www.ncbi.nlm.nih.gov/pmc/articles/PMC1978274
The Role of Chemogenomics in the Pharmaceutical Industry, Drug Development Research, vol.4, issue.7, pp.357-364, 2012. ,
DOI : 10.1002/ddr.21026
ChEMBL: a large-scale bioactivity database for drug discovery, Nucleic Acids Research, vol.40, issue.D1, pp.1100-1107, 2012. ,
DOI : 10.1093/nar/gkr777
QSARs, Data and Error in the Modern Age of Drug Discovery, Current Topics in Medicinal Chemistry, vol.12, issue.17, pp.1896-1902, 2012. ,
DOI : 10.2174/156802612804547380
Similarity methods in chemoinformatics, Annual Review of Information Science and Technology, vol.49, issue.3, pp.1-117, 2009. ,
DOI : 10.1002/aris.2009.1440430108
URL : http://eprints.whiterose.ac.uk/77605/8/WRRO_77605.pdf
Computational chemogenomics: Is it more than inductive transfer?, Journal of Computer-Aided Molecular Design, vol.2, issue.1, pp.597-618, 2014. ,
DOI : 10.1007/s10822-014-9743-1
propy: a tool to generate various modes of Chou's PseAAC, Bioinformatics, vol.29, issue.7, pp.960-962, 2013. ,
DOI : 10.1093/bioinformatics/btt072
Chemogenomic Approaches for the Exploration of GPCR Space, Current Topics in Medicinal Chemistry, vol.11, issue.15, pp.1944-1955, 2011. ,
DOI : 10.2174/156802611796391212
A physicogenetic method to assign ligand-binding relationships between 7TM receptors, Bioorganic & Medicinal Chemistry Letters, vol.15, issue.16, pp.3707-3712, 2005. ,
DOI : 10.1016/j.bmcl.2005.05.102
Proteochemometric Mapping of the Interaction of Organic Compounds with Melanocortin Receptor Subtypes, Molecular Pharmacology, vol.67, issue.1, pp.50-59, 2005. ,
DOI : 10.1124/mol.104.002857
A quantitative analysis of kinase inhibitor selectivity, Nature Biotechnology, vol.50, issue.1, pp.127-132, 2008. ,
DOI : 10.1038/nbt1358
Visually Interpretable Models of Kinase Selectivity Related Features Derived from Field-Based Proteochemometrics, Journal of Chemical Information and Modeling, vol.53, issue.11, pp.3021-3030, 2013. ,
DOI : 10.1021/ci400369z
Comprehensive analysis of kinase inhibitor selectivity, Nature Biotechnology, vol.114, issue.11, pp.1046-1051, 2011. ,
DOI : 10.1038/nbt.1990
Proteochemometrics analysis of substrate interactions with dengue virus NS3 proteases, Bioorganic & Medicinal Chemistry, vol.16, issue.20, pp.9369-9377, 2008. ,
DOI : 10.1016/j.bmc.2008.08.081
Ligand Prediction for Orphan Targets Using Support Vector Machines and Various Target-Ligand Kernels Is Dominated by Nearest Neighbor Effects, Journal of Chemical Information and Modeling, vol.49, issue.10, pp.2155-2167, 2009. ,
DOI : 10.1021/ci9002624
URL : http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.411.6905
Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking, Journal of Medicinal Chemistry, vol.55, issue.14, pp.6582-6594, 2012. ,
DOI : 10.1021/jm300687e
BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities, Nucleic Acids Research, vol.35, issue.Database, pp.198-201, 2007. ,
DOI : 10.1093/nar/gkl999
The ChEMBL bioactivity database: an update, Nucleic Acids Research, vol.42, issue.D1, pp.1083-1090, 2014. ,
DOI : 10.1093/nar/gkt1031
URL : http://doi.org/10.1093/nar/gkt1031
The EBI RDF platform: linked open data for the life sciences, Bioinformatics, vol.30, issue.9, pp.1338-1339, 2014. ,
DOI : 10.1093/bioinformatics/btt765
URL : http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3998127
myChEMBL: a virtual machine implementation of open data and cheminformatics tools, Bioinformatics, vol.30, issue.2, pp.298-300, 2014. ,
DOI : 10.1093/bioinformatics/btt666
Data, Journal of Medicinal Chemistry, vol.55, issue.11, pp.5165-5173, 2012. ,
DOI : 10.1021/jm300131x
URL : https://hal.archives-ouvertes.fr/hal-01088459
A new bioinformatics analysis tools framework at EMBL-EBI, Nucleic Acids Research, vol.38, issue.Web Server, pp.695-699, 2010. ,
DOI : 10.1093/nar/gkq313
URL : http://doi.org/10.1093/nar/gkq313
UCSF Chimera?A visualization system for exploratory research and analysis, Journal of Computational Chemistry, vol.373, issue.13, pp.1605-1612, 2004. ,
DOI : 10.1002/jcc.20084
URL : http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.456.9442
PROFEAT: a web server for computing structural and physicochemical features of proteins and peptides from amino acid sequence, Nucleic Acids Research, vol.34, issue.Web Server, pp.32-37, 2006. ,
DOI : 10.1093/nar/gkl305
BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities, Nucleic Acids Research, vol.35, issue.Database, pp.198-201, 2007. ,
DOI : 10.1093/nar/gkl999
Leave-Cluster-Out Cross-Validation Is Appropriate for Scoring Functions Derived from Diverse Protein Data Sets, Journal of Chemical Information and Modeling, vol.50, issue.11, pp.1961-1969, 2010. ,
DOI : 10.1021/ci100264e
Comments on ???Leave-Cluster-Out Cross-Validation Is Appropriate for Scoring Functions Derived from Diverse Protein Data Sets???: Significance for the Validation of Scoring Functions, Journal of Chemical Information and Modeling, vol.51, issue.8, pp.1739-1741, 2011. ,
DOI : 10.1021/ci200057e
Comparison of Different Approaches to Define the Applicability Domain of QSAR Models, Molecules, vol.17, issue.12, pp.4791-4810, 2012. ,
DOI : 10.3390/molecules17054791
Applicability domain for in silico models to achieve accuracy of experimental measurements, Journal of Chemometrics, vol.25, issue.1, pp.202-208, 2010. ,
DOI : 10.1002/cem.1296
Using Random Forest To Model the Domain Applicability of Another Random Forest Model, Journal of Chemical Information and Modeling, vol.53, issue.11, pp.2837-2850, 2013. ,
DOI : 10.1021/ci400482e
Three Useful Dimensions for Domain Applicability in QSAR Models Using Random Forest, Journal of Chemical Information and Modeling, vol.52, issue.3, pp.814-823, 2012. ,
DOI : 10.1021/ci300004n
Chemical substructures that enrich for biological activity, Bioinformatics, vol.24, issue.21, pp.2518-2525, 2008. ,
DOI : 10.1093/bioinformatics/btn479
URL : http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2732283
A Discussion of Measures of Enrichment in Virtual Screening:?? Comparing the Information Content of Descriptors with Increasing Levels of Sophistication, Journal of Chemical Information and Modeling, vol.45, issue.5, pp.1369-1375, 2005. ,
DOI : 10.1021/ci0500177
Phenolic P2/P3 core motif as thrombin inhibitors???Design, synthesis, and X-ray co-crystal structure, Bioorganic & Medicinal Chemistry Letters, vol.16, issue.4, pp.1032-1036, 2006. ,
DOI : 10.1016/j.bmcl.2005.10.082