Evaluation of log Po/w values of drugs from some molecular structure calculation softwares
Juan M. Pallicer, Martı́ Rosés, Clara Ràfols, Elisabeth Bosch, Rosalía Pascual, Adriana Port · ADMET & DMPK · 2014
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.