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Acta Physico-Chimica Sinica  1998, Vol. 14 Issue (01): 1-4    DOI: 10.3866/PKU.WHXB19980101
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.

Key wordsCoMFA      All-orientation searching      Determining region     
Received: 04 July 1997      Published: 15 January 1998
Corresponding Authors: Lai Lu-Hua   
Cite this article:

Wang Ren-Xiao, Gao Ying, Liu Liang, Lai Lu-Hua. Role of Compound Orientation in CoMFA Studies. Acta Physico-Chimica Sinica, 1998, 14(01): 1-4.

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