Application of ALOGPS 2.1 to predict log D distribution coefficient for Pfizer proprietary compounds

被引:98
作者
Tetko, IV
Poda, GI
机构
[1] Ukrainian Acad Sci, Biomed Dept, Inst Bioorgan & Petr Chem, UA-02094 Kiev, Ukraine
[2] Pfizer Global Res & Dev, Struct & Computat Chem, Chesterfield, MO 63017 USA
关键词
D O I
10.1021/jm049509l
中图分类号
R914 [药物化学];
学科分类号
100701 ;
摘要
Evaluation of the ALOGPS, ACD Labs LogD, and PALLAS PrologD suites to calculate the log D distribution coefficient resulted in high root-mean-squared error (RMSE) of 1.0-1.5 log for two in-house Pfizer's log D data sets of 17 861 and 640 compounds. Inaccuracy in log P prediction was the limiting factor for the overall log D estimation by these algorithms. The self-learning feature of the ALOGPS (LIBRARY mode) remarkably improved the accuracy in log D prediction, and an rmse of 0.64-0.65 was calculated for both data sets.
引用
收藏
页码:5601 / 5604
页数:4
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