3D-QSAR studies on glycogen phosphorylase inhibitors by flexible comparative molecular field analysis  

作　　者：ZHOU Peng1 & LI ZhiLiang1,2 1 College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China 2 State Key Laboratory of Chemo/Biosensing and Chemometrics, Changsha 410082, China 

出　　处：《Science China Chemistry》2007年第4期568-573,共6页中国科学（化学英文版）

基　　金：Supported by National High Technology (863) Program (Grant No. 2006AA02Z312);the State Key Laboratory of Chemo/Biosensing and Chemometrics Foundation (Grant No. 0501201);Chongqing University Innovation Fund (Grant No. 030506)

摘　　要：Canceling grids accommodating probes in comparative molecular field analysis (CoMFA), the idea of flexibleness is introduced into the CoMFA, and in combination with swarm intelligent algorithm which attempts to optimize distributions of diverse probes around drug molecules, a new 3D-QSAR method is proposed in this context as flexible comparative molecular field analysis (FCoMFA). In preliminary at-tempts to performing QSAR studies on 47 glycogen phosphorylase inhibitors, FCoMFA is employed and confirmed to be potent to exploring ligand-receptor interaction manners at active positions and thus to generating stable and predictable models. Simultaneously by an intuitive graphics regarding probe distribution patterns, impacts of different substituted groups on activities is also given an insight into.Canceling grids accommodating probes in comparative molecular field analysis (CoMFA), the idea of flexibleness is introduced into the CoMFA, and in combination with swarm intelligent algorithm which attempts to optimize distributions of diverse probes around drug molecules, a new 3D-QSAR method is proposed in this context as flexible comparative molecular field analysis (FCoMFA). In preliminary attempts to performing QSAR studies on 47 glycogen phosphorylase inhibitors, FCoMFA is employed and confirmed to be potent to exploring ligand-receptor interaction manners at active positions and thus to generating stable and predictable models. Simultaneously by an intuitive graphics regarding probe distribution patterns, impacts of different substituted groups on activities is also given an insight into.

关 键 词：FLEXIBLE comparative molecular field analysis (FCoMFA) three-dimensional quantitative STRUCTURE-ACTIVITY relationship (3D-QSAR) particle SWARM optimization algorithm (PSO) GLYCOGEN PHOSPHORYLASE inhibitor probe distribution pattern 

分 类 号：O621[理学—有机化学]