Pharmacophore Screening on Piperidinecarboxamides Derivatives Based on GALAHAD and CoMFA Models  

作　　者：Liu, Ming Wu, Qiangsan Hu, Wenxiang 

机构地区：[1]College of Life Science, Capital Normal University, Beijing 100048, China [2]Department of Chemistry, Capital Normal University, Beijing 100048, China

出　　处：《Chinese Journal of Chemistry》2011年第6期1075-1083,共9页中国化学（英文版）

基　　金：Project supported by the National Natural Science Foundation of China （No. 20872095）.

摘　　要：In order to discover the novel anticonvulsant drugs, pharmacophore screening of the anticonvulsant inhibitors was enforced. Genetic Algorithm with Linear Assignment for Hypermolecular Alignment of Datasets （GALAHAD） and Comparative Molecular Field Analysis （CoMFA） studies were combined to implement our research. Firstly, multiple models were generated using GALAHAG based on high active molecules. Secondly, several of them were validated using the CoMFA study. Finally, a good values of q2 from training set and promising predictive power from test set were obtained based on one model simutaneously. One model had been selected as the most reasonable pharmacophore model. The results of the CoMFA study based on the model 1 suggested that both steric and electrostatic interactions played important roles.In order to discover the novel anticonvulsant drugs, pharmacophore screening of the anticonvulsant inhibitors was enforced. Genetic Algorithm with Linear Assignment for Hypermolecular Alignment of Datasets （GALAHAD） and Comparative Molecular Field Analysis （CoMFA） studies were combined to implement our research. Firstly, multiple models were generated using GALAHAG based on high active molecules. Secondly, several of them were validated using the CoMFA study. Finally, a good values of q2 from training set and promising predictive power from test set were obtained based on one model simutaneously. One model had been selected as the most reasonable pharmacophore model. The results of the CoMFA study based on the model 1 suggested that both steric and electrostatic interactions played important roles.

关 键 词：PHARMACOPHORE comparative molecular field analysis （CoMFA） genetic algorithm with linear assignment for hypermolecular alignment of datasets （GALAHAD） piperidinecarboxamide 

分 类 号：TQ457.2[化学工程—农药化工] TQ457.29