Multi-target QSAR Study in the Analysis and Design of HIV-1 Inhibitors

作者：Liu Qi; Che Dongsheng; Huang Qi; Cao Zhiwei^*; Zhu Ruixin

来源：Chinese Journal of Chemistry, 2010, 28(9): 1587-1592.

DOI：10.1002/cjoc.201090269

• multi-target
• quantitative structure-activity relationship (QSAR)
• human immunodeficiency virus (HIV-1) inhibitors
• SAReport

The multi-target quantitative structure-activity relationship (QSAR) study of human immunodeficiency virus (HIV-1) inhibitors was addressed by applying a simple, yet effective linear regression model based on the multi-task learning paradigm. QSAR studies were performed on three datasets of HIV-1 inhibitors targeted on protease, integrase and reverse transcriptase, respectively. By using the multi-task learning method, the synergy among different set of inhibitors was exploited and an efficient multi-target QSAR modeling for HIV-1 inhibitors was obtained. The general descriptor features and drug-like features for compound description were ranked according to their jointly importance in multi-target QSAR modeling, respectively. A SAReport for investigating the relationships between compound structures and binding affinities was presented based on our multiple target analysis, which is expected to provide useful clues for the design of novel multi-target HIV-1 inhibitors with increasing likelihood of successful therapies.

• 出版日期2010-9
• 单位同济大学