Evaluation of log Po/w values of drugs from some molecular structure calculation software

• Main Authors: Juan M. Pallicer, Martí Rosés, Clara Ràfols, Elisabeth Bosch, Rosalia Pascual, Adriana Port
• Format: Article
• Language: English
• Published: International Association of Physical Chemists (IAPC) 2014-07-01
• Series: ADMET and DMPK
• Online Access: http://pub.iapchem.org/ojs/index.php/admet/article/view/45

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.