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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 1998,Vol.14>> Issue(01)>> 1-4     doi: 10.3866/PKU.WHXB19980101         中文摘要
Communication
Role of Compound Orientation in CoMFA Studies
Wang Ren-Xiao, Gao Ying, Liu Liang, Lai Lu-Hua
Institute of Physical Chemistry,Peking University,Beijing 100871
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Our work shows that different 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 orientations. The reason for this comes from the routine adopted by CoMFA which uses discrete, regularly arrayed grids to represent the molecular field. Therefore, different orientations may map their molecular fields differently onto the grid and accordingly give different results from partial least square (PLS)analyses. We have developed a method all-orientation searching, to seek for the orientation with the best CoMFA result. And ,we suggest that all-orientation searching should be incorporated into the standard CoMFA procedure.



Keywords: CoMFA   All-orientation searching   Determining region  
Received: 1997-07-04 Accepted: 1997-10-24 Publication Date (Web): 1998-01-15
Corresponding Authors: Lai Lu-Hua Email:


Cite this article: Wang Ren-Xiao, Gao Ying, Liu Liang, Lai Lu-Hua. Role of Compound Orientation in CoMFA Studies[J]. Acta Phys. -Chim. Sin., 1998,14 (01): 1-4.    doi: 10.3866/PKU.WHXB19980101
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