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3D connectivity indices in QSPR/QSAR studies. 总被引:1,自引:0,他引:1
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Wan J Zhang L Yang G Zhan CG 《Journal of chemical information and computer sciences》2004,44(6):2099-2105
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Marc C. Nicklaus George W. A. Milne Terrence R. Burke Jr. 《Journal of computer-aided molecular design》1992,6(5):487-504
Summary Comparative Molecular Field Analysis (CoMFA) has been applied to a study of quantitative structureactivity relationships (QSAR) of conformationally flexible molecules. The relationship between three-dimensional structure and activity of 20 styrene derivatives which inhibit protein-tyrosine kinase was determined. A technique was developed that allows accurate prediction of the inhibitory activity of these molecules and identification in each case of the active conformation. The problem of multiple energetically acceptable conformations was approached in an iterative procedure. Use was made of the varying degrees of symmetry among the molecules. First, CoMFA QSAR models were developed using only those compounds that possess a symmetrical substituent pattern on the phenyl ring. These CoMFA models were then used to select the active conformers of the less symmetrical compounds in the set. Allowing multiple conformers for each compound in the dataset yielded higher crossvalidated r2 values and better predictivity of the QSAR models. Different probe atoms (C+, O–, neutral C) were explored, the O– probe atom exhibiting the highest selectivity in the conformer selection process. 相似文献
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