Application of ALOGPS 2.1 to predict log D distribution coefficient for Pfizer proprietary compounds
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Igor V Tetko1, Gennadiy I Poda
1Biomedical Department, Institute of Bioorganic and Petroleum Chemistry, Ukrainian Academy of Sciences, Murmanskaya 1, Kyiv, 02094, Ukraine. itetko@vcclab.org
Abstract:
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.
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