M. D. Abdulhameed, S. Chaudhury, N. Singh, H. Sun, A. Wallqvist et al., Exploring Polypharmacology Using a ROCS-Based Target Fishing Approach, Journal of Chemical Information and Modeling, vol.52, issue.2, pp.492-505, 2012.
DOI : 10.1021/ci2003544

M. Armstrong, G. Morris, P. Finn, R. Sharma, L. Moretti et al., ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics, Journal of Computer-Aided Molecular Design, vol.22, issue.11, pp.789-801, 2010.
DOI : 10.1021/ci9800211

P. J. Ballester, Ultrafast shape recognition: method and applications, Future Medicinal Chemistry, vol.11, issue.1, pp.65-78, 2011.
DOI : 10.1038/nchembio.118

P. J. Ballester and W. G. Richards, Ultrafast shape recognition for similarity search in molecular databases, Proc. R. Soc. A Math, pp.1307-13211823, 2007.
DOI : 10.1098/rspa.2007.1823

A. P. Bento, A. Gaulton, A. Hersey, L. J. Bellis, J. Chambers et al., The ChEMBL bioactivity database: an update, Nucleic Acids Research, vol.8, issue.D1, pp.1083-1090, 2010.
DOI : 10.1371/journal.pone.0025513

URL : https://academic.oup.com/nar/article-pdf/42/D1/D1083/16949938/gkt1031.pdf

A. Cereto-massagué, M. J. Ojeda, C. Valls, M. Mulero, G. Pujadas et al., Tools for in silico target fishing, Methods, vol.71, pp.98-103, 2015.
DOI : 10.1016/j.ymeth.2014.09.006

T. Cheng, Y. Pan, M. Hao, Y. Wang, and S. H. Bryant, PubChem applications in drug discovery: a bibliometric analysis, Drug Discovery Today, vol.19, issue.11, pp.1751-1756, 2014.
DOI : 10.1016/j.drudis.2014.08.008

A. Cortés-cabrera, G. M. Morris, P. W. Finn, A. Morreale, and F. Gago, Comparison of ultra-fast 2D and 3D ligand and target descriptors for side effect prediction and network analysis in polypharmacology, British Journal of Pharmacology, vol.33, issue.suppl 1, pp.557-567, 2013.
DOI : 10.1093/nar/gki524

J. L. Durant, B. A. Leland, D. R. Henry, J. G. Nourse, M. Dunkel et al., Reoptimization of MDL keys for use in drug discovery Cellular fingerprints: a novel approach using large-scale cancer cell line data for the identification of potential anticancer agents, J. Chem. Inf. Model. Chem. Biol. Drug Des, vol.42, issue.74, pp.1273-1280, 2002.

Z. Gao, H. Li, H. Zhang, X. Liu, L. Kang et al., PDTD: a web-accessible protein database for drug target identification, BMC Bioinformatics, vol.9, issue.1, pp.104-114, 2008.
DOI : 10.1186/1471-2105-9-104

URL : http://doi.org/10.1186/1471-2105-9-104

D. Gfeller, A. Grosdidier, M. Wirth, A. Daina, O. Michielin et al., SwissTargetPrediction: a web server for target prediction of bioactive small molecules, Nucleic Acids Research, vol.14, issue.W1, pp.32-38, 2010.
DOI : 10.1016/j.drudis.2009.09.004

H. Huang, P. Zhang, X. A. Qu, P. Sanseau, Y. et al., Systematic prediction of drug combinations based on clinical side-effects, Scientific Reports, vol.12, issue.1, p.7160, 2014.
DOI : 10.1021/ci200367w

M. J. Keiser, B. L. Roth, B. N. Armbruster, P. Ernsberger, J. J. Irwin et al., Relating protein pharmacology by ligand chemistry, Nature Biotechnology, vol.271, issue.2, pp.197-206, 1038.
DOI : 10.1007/BF00194951

M. J. Keiser, V. Setola, J. J. Irwin, C. Laggner, A. I. Abbas et al., Predicting new molecular targets for known drugs In silico target predictions: defining a benchmarking data set and comparison of performance of the multiclass Naïve Bayes and Parzen-Rosenblatt window, ci300435j Lamdrum, G. RDKit: Open-Source Cheminformatics. Available online at, pp.175-181, 2009.

A. Lavecchia, C. , and C. , In silico methods to address polypharmacology: current status, applications and future perspectives, Drug Discovery Today, vol.21, issue.2, 2015.
DOI : 10.1016/j.drudis.2015.12.007

J. Lee and M. Bogyo, Target deconvolution techniques in modern phenotypic profiling, Current Opinion in Chemical Biology, vol.17, issue.1, 2013.
DOI : 10.1016/j.cbpa.2012.12.022

URL : http://europepmc.org/articles/pmc3594516?pdf=render

X. Liu, Y. Xu, S. Li, Y. Wang, J. Peng et al., In Silicotarget fishing: addressing a ???Big Data??? problem by ligand-based similarity rankings with data fusion, Journal of Cheminformatics, vol.38, issue.1, pp.33-43, 2014.
DOI : 10.1021/ci9800211

P. W. Manley, N. Stiefl, S. W. Cowan-jacob, S. Kaufman, J. Mestan et al., Structural resemblances and comparisons of the relative pharmacological properties of imatinib and nilotinib, Bioorganic & Medicinal Chemistry, vol.18, issue.19, pp.6977-6986, 2010.
DOI : 10.1016/j.bmc.2010.08.026

F. Martínez-jiménez, G. Papadatos, L. Yang, I. M. Wallace, V. Kumar et al., Target Prediction for an Open Access Set of Compounds Active against Mycobacterium tuberculosis, PLoS Computational Biology, vol.30, issue.4, 2013.
DOI : 10.1371/journal.pcbi.1003253.s003

J. L. Medina-franco, Activity Cliffs: Facts or Artifacts?, Chemical Biology & Drug Design, vol.17, issue.5, pp.553-556, 2013.
DOI : 10.1016/j.drudis.2012.04.001

J. Mestres, E. Gregori-puigjané, S. Valverde, and R. Solé, The topology of drug???target interaction networks: implicit dependence on drug properties and target families, Molecular BioSystems, vol.46, issue.9, pp.1051-1057, 2009.
DOI : 10.1021/ci000403i

G. Mugumbate, K. A. Abrahams, J. A. Cox, G. Papadatos, G. Van-westen et al., Mycobacterial Dihydrofolate Reductase Inhibitors Identified Using Chemogenomic Methods and In Vitro Validation, PLOS ONE, vol.189, issue.3, 2015.
DOI : 10.1371/journal.pone.0121492.s005

URL : http://doi.org/10.1371/journal.pone.0121492

J. H. Nettles, J. L. Jenkins, A. Bender, Z. Deng, J. W. Davies et al., Bridging chemical and biological space: " target fishing " using 2D and 3D molecular descriptors Ligand-target prediction using Winnow and naive Bayesian algorithms and the implications of overall performance statistics SureChEMBL: a large-scale, chemically annotated patent document database Extended-connectivity fingerprints, doi: 10.1021/jm0 60902w Nigsch, pp.6802-6810, 1021.

G. Schneider, K. T. Schomburg, and M. Rarey, Virtual screening: an endless staircase? Benchmark data sets for structurebased computational target prediction Multi-Target QSAR approaches for modeling protein inhibitors. Simultaneous prediction of activities against biomacromolecules present in gram-negative bacteria, Nat. Rev. Drug Discov J. Chem. Inf. Model. Curr. Top. Med. Chem, vol.9, issue.15, pp.273-276, 2010.

N. Sukumar and S. Das, Current Trends in Virtual High Throughput Screening Using Ligand-Based and Structure-Based Methods, Combinatorial Chemistry & High Throughput Screening, vol.14, issue.10, pp.872-888, 2011.
DOI : 10.2174/138620711797537120

A. Ursu and H. Waldmann, Hide and seek: Identification and confirmation of small molecule protein targets, Bioorganic & Medicinal Chemistry Letters, vol.25, issue.16, pp.3079-3086, 2015.
DOI : 10.1016/j.bmcl.2015.06.023

T. Van-laarhoven, S. B. Nabuurs, and E. Marchiori, Gaussian interaction profile kernels for predicting drug???target interaction, Bioinformatics, vol.4, issue.Suppl. 2, pp.3036-3043, 2011.
DOI : 10.1186/1752-0509-4-S2-S6

L. Wang, C. Ma, P. Wipf, H. Liu, W. Su et al., TargetHunter: An In Silico Target Identification Tool for Predicting Therapeutic Potential of Small Organic Molecules Based on Chemogenomic Database, The AAPS Journal, vol.15, issue.2, pp.395-406, 2013.
DOI : 10.1208/s12248-012-9449-z

M. J. Waring, J. Arrowsmith, A. R. Leach, P. D. Leeson, S. Mandrell et al., An analysis of the attrition of drug candidates from four major pharmaceutical companies, Nature Reviews Drug Discovery, vol.14, issue.7, pp.475-486, 1038.
DOI : 10.2131/jts.31.315

P. Willett, The Calculation of Molecular Structural Similarity: Principles and Practice, Molecular Informatics, vol.39, issue.8, pp.403-413, 2014.
DOI : 10.1093/nar/gkq1126

H. Yu, J. Chen, X. Xu, Y. Li, H. Zhao et al., A Systematic Prediction of Multiple Drug-Target Interactions from Chemical, Genomic, and Pharmacological Data, PLoS ONE, vol.32, issue.5, 2012.
DOI : 10.1371/journal.pone.0037608.s017

R. Zanni, M. Gálvez-llompart, J. Gálvez, and R. García-domenech, QSAR Multi-Target in Drug Discovery: A Review, Current Computer Aided-Drug Design, vol.10, issue.2, pp.129-136, 2014.
DOI : 10.2174/157340991002140708105124