title: iDrug-Target: predicting the interactions between drug compounds and target proteins in cellular networking via benchmark dataset optimization approach.
abstract: Information about the interactions of drug compounds with proteins in cellular networking is very important for drug development. Unfortunately, all the existing predictors for identifying drug-protein interactions were trained by a skewed benchmark data-set where the number of non-interactive drug-protein pairs is overwhelmingly larger than that of the interactive ones. Using this kind of highly unbalanced benchmark data-set to train predictors would lead to the outcome that many interactive drug-protein pairs might be mispredicted as non-interactive. Since the minority interactive pairs often contain the most important information for drug design, it is necessary to minimize this kind of misprediction. In this study, we adopted the neighborhood cleaning rule and synthetic minority over-sampling technique to treat the skewed benchmark datasets and balance the positive and negative subsets. The new benchmark datasets thus obtained are called the optimized benchmark datasets, based on which a new predictor called iDrug-Target was developed that contains four sub-predictors: iDrug-GPCR, iDrug-Chl, iDrug-Ezy, and iDrug-NR, specialized for identifying the interactions of drug compounds with GPCRs (G-protein-coupled receptors), ion channels, enzymes, and NR (nuclear receptors), respectively. Rigorous cross-validations on a set of experiment-confirmed datasets have indicated that these new predictors remarkably outperformed the existing ones for the same purpose. To maximize users' convenience, a public accessible Web server for iDrug-Target has been established at http://www.jci-bioinfo.cn/iDrug-Target/ , by which users can easily get their desired results. It has not escaped our notice that the aforementioned strategy can be widely used in many other areas as well.
authors.affiliation: a Computer Department , Jing-De-Zhen Ceramic Institute , Jing-De-Zhen 333046 , China.
authors.forename: Xuan
authors.initials: X
authors.lastname: Xiao
authors.forename: Jian-Liang
authors.initials: JL
authors.lastname: Min
authors.forename: Wei-Zhong
authors.initials: WZ
authors.lastname: Lin
authors.forename: Zi
authors.initials: Z
authors.lastname: Liu
authors.forename: Xiang
authors.initials: X
authors.lastname: Cheng
authors.forename: Kuo-Chen
authors.initials: KC
authors.lastname: Chou
mesh_terms: D019985:Benchmarking; D062126:Databases, Chemical; D066264:Datasets as Topic; D015195:Drug Design; D055808:Drug Discovery; D015507:Drugs, Investigational / Q000138:chemical synthesis / Q000737:chemistry*; D004798:Enzymes / Q000737:chemistry* / Q000378:metabolism; D006801:Humans; D020407:Internet; D007473:Ion Channels / Q000737:chemistry* / Q000378:metabolism; D058990:Molecular Targeted Therapy / Q000379:methods; D011485:Protein Binding; D012372:ROC Curve; D018160:Receptors, Cytoplasmic and Nuclear / Q000737:chemistry* / Q000378:metabolism; D043562:Receptors, G-Protein-Coupled / Q000737:chemistry* / Q000378:metabolism; D012984:Software
chemical_list: D015507:Drugs, Investigational; D004798:Enzymes; D007473:Ion Channels; D018160:Receptors, Cytoplasmic and Nuclear; D043562:Receptors, G-Protein-Coupled
keywords: NCR; SMOTE; chou’s PseAAC; iDrug-Chl; iDrug-Ezy; iDrug-GPCR; iDrug-NR; molecular fingerprints; optimized training data-set; target-jackknife validation