evaluation of log po/w values of drugs from some molecular structure calculation software
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2014
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Abstract
Predictive software packages to estimate the lipophilicity of molecules have become key tools in the new drug design. Six different well-known computational programs including the classical BioByte-clogP and the GALAS algorithm offered by ACDlabs were evaluated through a set of 103 drugs with different structures and functionalities. To evaluate the predictions accuracy, reliable experimental logPo/w values for the whole testing set were carefully selected. The best estimations are performed by GALAS/logP based on the fragmental method, corrected according to the similarity with compounds included in the software training set.
| Reference Key |
pallicer2014admetevaluation
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|---|---|
| Authors | ;Juan M. Pallicer;Martí Rosés;Clara Ràfols;Elisabeth Bosch;Rosalia Pascual;Adriana Port |
| Journal | journal of community psychology |
| Year | 2014 |
| DOI |
10.5599/admet.2.2.45
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| URL | |
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