title: Predictive Models for Fast and Effective Profiling of Kinase Inhibitors.
abstract: In this study we developed two-dimensional pharmacophore-based random forest models for the effective profiling of kinase inhibitors. One hundred seven prediction models were developed to address distinct kinases spanning over all kinase groups. Rigorous external validation demonstrates excellent virtual screening and classification potential of the predictors and, more importantly, the capacity to prioritize novel chemical scaffolds in large chemical libraries. The models built upon more diverse and more potent compounds tend to exert the highest predictive power. The analysis of ColBioS-FlavRC (Collection of Bioselective Flavonoids and Related Compounds) highlighted several potentially promiscuous derivatives with undesirable selectivity against kinases. The prediction models can be downloaded from www.chembioinf.ro .
authors.affiliation: Department of Chemistry, Faculty of Chemistry-Biology-Geography, West University of Timisoara , 16 Pestalozzi Str., 300115, Timisoara, Romania.|Department of Computational Chemistry, Institute of Chemistry, Timisoara of Romanian Academy , 24 Mihai Viteazu Avenue, Timisoara, 300223, Romania.
authors.forename: Alina
authors.initials: A
authors.lastname: Bora
authors.affiliation: Department of Computational Chemistry, Institute of Chemistry, Timisoara of Romanian Academy , 24 Mihai Viteazu Avenue, Timisoara, 300223, Romania.
authors.forename: Sorin
authors.initials: S
authors.lastname: Avram
authors.affiliation: Department of Chemistry, Faculty of Chemistry-Biology-Geography, West University of Timisoara , 16 Pestalozzi Str., 300115, Timisoara, Romania.
authors.forename: Ionel
authors.initials: I
authors.lastname: Ciucanu
authors.forename: Marius
authors.initials: M
authors.lastname: Raica
authors.forename: Stefana
authors.initials: S
authors.lastname: Avram
mesh_terms: D000818:Animals; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D023281:Genomics; D006801:Humans; D051379:Mice; D047428:Protein Kinase Inhibitors / Q000737:chemistry / Q000494:pharmacology*; D011494:Protein Kinases / Q000235:genetics* / Q000378:metabolism*; D013997:Time Factors
chemical_list: D047428:Protein Kinase Inhibitors; D011494:Protein Kinases