Abstract
The identification of drug–target interactions from heterogeneous biological data is critical in the drug development. In this chapter, we review recently developed in silico chemogenomic approaches to infer unknown drug–target interactions from chemical information of drugs and genomic information of target proteins. We review several kernel-based statistical methods from two different viewpoints: binary classification and dimension reduction. In the results, we demonstrate the usefulness of the methods on the prediction of drug–target interactions from chemical structure data and genomic sequence data. We also discuss the characteristics of each method, and show some perspectives toward future research direction.
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References
Wang Y, Xiao J, Suzek T, Zhang J, Wang J, Bryant S (2009) PubChem: a public information system for analyzing bioactivities of small molecules. Nucleic Acids Res 37:D623–D633
Butina D, Segall M, Frankcombe K (2002) Predicting ADME properties in silico: methods and models. Drug Discov Today 7:S83–S88
Byvatov E, Fechner U, Sadowski J, Schneider G (2003) Comparison of support vector machine and articial neural network systems for drug/nondrug classification. J Chem Inf Comput Sci 43:1882–1889
Rarey M, Kramer B, Lengauer T, Klebe G (1996) A fast flexible docking method using an incremental construction algorithm. J Mol Biol 261:470–489
Keiser M, Roth B, Armbruster B, Ernsberger P, Irwin J, Shoichet B (2007) Relating protein pharmacology by ligand chemistry. Nat Biotechnol 25:197–206
Yildirim M, Goh K, Cusick M, Barabasi A, Vidal M (2007) Drug-target network. Nat Biotechnol 25:1119–1126
Zhu S, Okuno Y, Tsujimoto G, Mamitsuka H (2005) A probabilistic model for mining implicit “chemical compound-gene” relations from literature. Bioinformatics 21(Suppl 2):ii245–251
Kanehisa M, Goto S, Hattori M, Aoki-Kinoshita K, Itoh M, Kawashima S, Katayama T, Araki M, Hirakawa M (2006) From genomics to chemical genomics: new developments in KEGG. Nucleic Acids Res 34:D354–357
Stockwell B (2000) Chemical genetics: ligand-based discovery of gene function. Nat Rev Genet 1:116–125
Dobson C (2004) Chemical space and biology. Nature 432:824–828
Bock JR, Gough DA (2005) Virtual screen for ligands of orphan G protein-coupled receptors. J Chem Inf Model 45:1402–1414
Erhan D, Lheureux P-J, Yue SY, Bengio Y (2006) Collaborative ltering on a family of biological targets. J Chem Inf Model 46:626–635
Nagamine N, Sakakibara Y (2007) Statistical prediction of proteinchemical interactions based on chemical structure and mass spectrometry data. Bioinformatics 23:2004–2012
Faulon J, Misra M, Martin S, Sale K, Sapra R (2008) Genome scale enzyme-metabolite and drug-target interaction predictions using the signature molecular descriptor. Bioinformatics 24:225–233
Jacob L, Vert J-P (2008) Protein-ligand interaction prediction: an improved chemogenomics approach. Bioinformatics 24:2149–2156
Bleakley K, Yamanishi Y (2009) Supervised prediction of drug–target interactions using bipartite local models. Bioinformatics 25:2397–2403
Yamanishi Y, Araki M, Gutteridge A, Honda W, Kanehisa M (2008) Prediction of drug–target interaction networks from the integration of chemical and genomic spaces. Bioinformatics 24:i232–i240
Yamanishi Y (2009) Supervised bipartite graph inference. In Koller D, Schuurmans D, Bengio Y, Bottou L (eds) Advances in Neural Information Processing Systems, vol 21. MIT, Cambridge, MA, pp 1841–1848
Campillos M, Kuhn M, Gavin A, Jensen L, Bork P (2008) Drug target identification using side-effect similarity. Science 321(5886):263–266
Yamanishi Y, Kotera M, Kanehisa M, Goto S (2010) Drug-target interaction prediction from chemical, genomic and pharmacological data in an integrated framework. Bioinformatics 26:i246–i254
Atias N, Sharan R (2011) An algorithmic framework for predicting side-effects of drugs. Journal of Computational Biology, 18, 207–218
Kanehisa M, Araki M, Goto S, Hattori M, Hirakawa M, Itoh M, Katayama T, Kawashima S, Okuda S, Tokimatsu T, Yamanishi Y (2008) KEGG for linking genomes to life and the environment. Nucleic Acids Res 36(Database issue):D480–D485
Gunther S, Guenther S, Kuhn M, Dunkel M et al (2008) SuperTarget and Matador: resources for exploring drug–target relationships. Nucleic Acids Res 36(Database issue): D919–D922
Wishart D, Knox C, Guo A, Cheng D, Shrivastava S, Tzur D, Gautam B, Hassanali M (2008) DrugBank: a knowledgebase for drugs, drug actions and drug targets. Nucleic Acids Res 36(Database issue): D901–D906
Hattori M, Okuno Y, Goto S, Kanehisa M (2003) Development of a chemical structure comparison method for integrated analysis of chemical and genomic information in the metabolic pathways. J Am Chem Soc 125:11853–11865
Smith T, Waterman M (1981) Identification of common molecular subsequences. J Mol Biol 147:195–197
Schölkopf B, Tsuda K, Vert J (2004) Kernel methods in computational biology. MIT, Cambridge, MA
Lodhi H, Yamanishi Y (2010) Chemoinformatics and advanced machine learning perspectives: complex computational methods and collaborative techniques. IGI Global, USA
Todeschini R, Consonni V (2002) Handbook of molecular descriptors. Wiley, New York
Kondor R, Lafferty J (2002) Diffusion kernels on graphs and other discrete input spaces. In: Faucett T, Mishra N (eds) Proceedings of the twentieth international conference on machine learning. AAAI Press, USA, pp 321–328
Scholkopf B, Smola A, Muller K-R (1998) Nonlinear component analysis as a kernel eigenvalue problem. Neural Comput 10:1299–1319
Wahba G (1990) Splines models for observational data: series in applied mathematics. SIAM, Philadelphia
Girosi F, Jones M, Poggio T (1995) Regularization theory and neural networks architectures. Neural Computation 7:219–269
Shawe-Taylor J, Cristianini N (2004) Kernel methods for pattern analysis. Cambridge University Press, Cambridge
Bleakley K, Biau G, Vert J-P (2007) Supervised reconstruction of biological networks with local models. Bioinformatics 23:i57–i65
Joachims T (2003) Learning to classify text using support vector machines: methods, theory and algorithms. Kluwer Academic, Dordrecht
Ishibashi K, Hatano K, Takeda M (2008) Online learning of approximate maximum p-norm margin classiers with biases. Proceedings of the 21st annual conference on learning theory (COLT2008), 69–80
Mahe P, Ralaivola L, Stoven V, Vert J (2006) The pharmacophore kernel for virtual screening with support vector machines. J Chem Inf Model 46:2003–2014
Kratochwil N, Malherbe P, Lindemann L, Ebeling M, Hoener M, Muhlemann A, Porter R, Stahl M, Gerber P (2005) An automated system for the analysis of G protein-coupled receptor transmembrane binding pockets: alignment, receptor-based pharmacophores, and their application. J Chem Inf Model 45:1324–1336
Jacob L, Hoffmann B, Stoven V, Vert J-P (2008) Virtual screening of gpcrs: an in silico chemogenomics approach. BMC Bioinformatics 9:363
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Yamanishi, Y. (2013). Chemogenomic Approaches to Infer Drug–Target Interaction Networks. In: Mamitsuka, H., DeLisi, C., Kanehisa, M. (eds) Data Mining for Systems Biology. Methods in Molecular Biology, vol 939. Humana Press, Totowa, NJ. https://doi.org/10.1007/978-1-62703-107-3_9
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DOI: https://doi.org/10.1007/978-1-62703-107-3_9
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