化合物的空间取向对CoMFA结果的影响

作     者：王任小 高瀅 刘亮 来鲁华 

作者机构：北京大学物理化学研究所100871 

基　　金："863"高技术资助 

出 版 物：《物理化学学报》 (Acta Physico-Chimica Sinica)

年 卷 期：1998年第14卷第1期

页      码：1-4页

摘      要：Our work shows that differdnt compound orientations have different results in Comparative Molecular Field Analysis(CoMFA).For three analyzed compound series,the squared correlation coefficients of cross-validation(q2)could vary as largely as 0.30～0.40 among all possible *** reason for this comes from the routine adopted by CoMFA which uses discrete,regularly arrayed grids to represent the molecular ***,different orientatins may map their molecular fields differently onto the grid and accordingly give different results from partial least square(PLS)*** have developed a method all-orientation searching,to seek for the orientation with the best CoMFA result. And ,we suggest that all-orietnation searching shoule be incorporated intto the standard CoMFA procedurd.

主 题 词：定量 构效关系 CoMFA 比较分子场分析 药物设计 

学科分类：1007[医学-药学类] 081704[081704] 07[理学] 08[工学] 0817[工学-轻工类] 070303[070303] 0703[理学-化学类] 0702[理学-物理学类] 100701[100701] 10[医学] 

核心收录：

D　O　I：10.3866/PKU.WHXB19980101

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