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)...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 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 orientatins 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-orietnation searching shoule be incorporated intto the standard CoMFA procedurd.展开更多
文摘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 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 orientatins 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-orietnation searching shoule be incorporated intto the standard CoMFA procedurd.
