title: Validated quantitative structure-activity relationship analysis of a series of 2-aminothiazole based p56(Lck) inhibitors.
abstract: In this study, the quantitative structure-activity relationship (QSAR) of a series of 2-aminothiazole based Lck inhibitors was investigated. The key structural features responsible for the inhibition activities were discussed in detail. A population of 100 rigorously validated linear QSAR models were established based on the descriptors calculated in DRAGON program and selected by genetic algorithm (GA). A total of 36 descriptors were involved in all the QSAR models. Then the common descriptors appeared in all the models were extracted to build the final QSAR model. As a result, the final 8-parameter QSAR model was established. After analysis of the eight descriptors, some advice was proposed to help the design of possible novel inhibitors with higher bioactivity.
authors.affiliation: Department of Chemistry, Lanzhou University, Lanzhou 730000, China.
authors.forename: Jiazhong
authors.initials: J
authors.lastname: Li
authors.forename: Juan
authors.initials: J
authors.lastname: Du
authors.forename: Lili
authors.initials: L
authors.lastname: Xi
authors.forename: Huanxiang
authors.initials: H
authors.lastname: Liu
authors.forename: Xiaojun
authors.initials: X
authors.lastname: Yao
authors.forename: Mancang
authors.initials: M
authors.lastname: Liu
mesh_terms: D000465:Algorithms; D001185:Artificial Intelligence; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D005823:Genetics; D016014:Linear Models; D019860:Lymphocyte Specific Protein Tyrosine Kinase p56(lck) / Q000037:antagonists & inhibitors*; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results; D013844:Thiazoles / Q000737:chemistry* / Q000494:pharmacology*
chemical_list: D004791:Enzyme Inhibitors; D013844:Thiazoles; C004483:2-aminothiazole; D019860:Lymphocyte Specific Protein Tyrosine Kinase p56(lck)