Predicting drug‐target interactions based on an improved semi‐supervised learning approach

Identifying interactions between compounds and target proteins is an important area of research in drug discovery and there is thus a strong incentive to develop computational approaches capable of detecting these potential compound‐protein interactions efficiently. In this study, two different methods were first utilized to construct chemical and genomic spaces, respectively. Then two spaces were combined into a integrate space to discover the potential compound‐target pairs in the known drug‐target interaction data by an improved semi‐supervised learning method (FLapRLS). The results demonstrated that this prediction method is effective. Drug Dev Res 72: 219–224, 2011.  © 2010 Wiley‐Liss, Inc.

[1]  Mikhail Belkin,et al.  Manifold Regularization: A Geometric Framework for Learning from Labeled and Unlabeled Examples , 2006, J. Mach. Learn. Res..

[2]  Daniel R. Caffrey,et al.  Structure-based maximal affinity model predicts small-molecule druggability , 2007, Nature Biotechnology.

[3]  J. Drews Drug discovery: a historical perspective. , 2000, Science.

[4]  M. Kanehisa,et al.  Heuristics for chemical compound matching. , 2003, Genome informatics. International Conference on Genome Informatics.

[5]  S. Haggarty,et al.  Multidimensional chemical genetic analysis of diversity-oriented synthesis-derived deacetylase inhibitors using cell-based assays. , 2003, Chemistry & biology.

[6]  P. Imming,et al.  Drugs, their targets and the nature and number of drug targets , 2006, Nature Reviews Drug Discovery.

[7]  Yoshihiro Yamanishi,et al.  Supervised prediction of drug–target interactions using bipartite local models , 2009, Bioinform..

[8]  Stuart L. Schreiber,et al.  Dissecting glucose signalling with diversity-oriented synthesis and small-molecule microarrays , 2002, Nature.

[9]  Jean-Philippe Vert,et al.  Protein-ligand interaction prediction: an improved chemogenomics approach , 2008, Bioinform..

[10]  Kiyoko F. Aoki-Kinoshita,et al.  From genomics to chemical genomics: new developments in KEGG , 2005, Nucleic Acids Res..

[11]  Jean-Loup Faulon,et al.  Genome scale enzyme–metabolite and drug–target interaction predictions using the signature molecular descriptor , 2008 .

[12]  Thomas Lengauer,et al.  A fast flexible docking method using an incremental construction algorithm. , 1996, Journal of molecular biology.

[13]  Hiroshi Mamitsuka,et al.  A probabilistic model for mining implicit 'chemical compound-gene' relations from literature , 2005, ECCB/JBI.

[14]  M. Kanehisa,et al.  Development of a chemical structure comparison method for integrated analysis of chemical and genomic information in the metabolic pathways. , 2003, Journal of the American Chemical Society.

[15]  L. Grivell,et al.  Text mining for biology - the way forward: opinions from leading scientists , 2008, Genome Biology.

[16]  Yoshihiro Yamanishi,et al.  Prediction of drug–target interaction networks from the integration of chemical and genomic spaces , 2008, ISMB.