Validated quantitative structure-activity relationship analysis of a series of 2-aminothiazole based p56Lck inhibitors

Jiazhong Li, Juan Du, Lili Xi, Huanxiang Liu, Xiaojun Yao, Mancang Liu

研究成果: Article同行評審

10 引文 斯高帕斯(Scopus)

摘要

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.

原文English
頁(從 - 到)29-39
頁數11
期刊Analytica Chimica Acta
631
發行號1
DOIs
出版狀態Published - 5 1月 2009
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