title: Discriminating of ATP competitive Src kinase inhibitors and decoys using self-organizing map and support vector machine.
abstract: A data set containing 686 Src kinase inhibitors and 1,941 Src kinase non-binding decoys was collected and used to build two classification models to distinguish inhibitors from decoys. The data set was randomly split into a training set (458 inhibitors and 972 decoys) and a test set (228 inhibitors and 969 decoys). Each molecule was represented by five global molecular descriptors and 18 2D property autocorrelation descriptors calculated using the program ADRIANA.Code. Two machine learning methods, a Kohonen's self-organizing map (SOM) and a support vector machine (SVM), were utilized for the training and classification. For the test set, classification accuracy (ACC) of 99.92% and Matthews correlation coefficient (MCC) of 0.98 were achieved for the SOM model; ACC of 99.33% and MCC of 0.98 were obtained for the SVM model. Some molecular properties, such as molecular weight, number of atoms in a molecule, hydrogen bond properties, polarizabilities, electronegativities, and hydrophobicities, were found to be important for the inhibition of Src kinase.
authors.affiliation: State Key Laboratory of Chemical Resource Engineering, Department of Pharmaceutical Engineering, Beijing University of Chemical Technology, Beijing 100029, People's Republic of China. aixia_yan@yahoo.com
authors.forename: Aixia
authors.initials: A
authors.lastname: Yan
authors.forename: Xiaoying
authors.initials: X
authors.lastname: Hu
authors.forename: Kai
authors.initials: K
authors.lastname: Wang
authors.forename: Jing
authors.initials: J
authors.lastname: Sun
mesh_terms: D000255:Adenosine Triphosphate / Q000378:metabolism*; D003201:Computers; D055808:Drug Discovery; D006860:Hydrogen Bonding; D008954:Models, Biological; D047428:Protein Kinase Inhibitors / Q000737:chemistry* / Q000378:metabolism; D021281:Quantitative Structure-Activity Relationship; D012984:Software; D060388:Support Vector Machine; D019061:src-Family Kinases / Q000037:antagonists & inhibitors*
chemical_list: D047428:Protein Kinase Inhibitors; D000255:Adenosine Triphosphate; D019061:src-Family Kinases