ADMET and DMPK, Vol. 2 No. 2, 2014.
Original scientific paper
https://doi.org/10.5599/admet.2.2.45
Evaluation of log Po/w values of drugs from some molecular structure calculation software
Juan M. Pallicer
; Departament de Química Analítica and Institut de Biomedicina (IBUB), Universitat de Barcelona, Martí i Franquès 1-11, 08028 Barcelona
Marti Roses
; Departament de Química Analítica and Institut de Biomedicina (IBUB), Universitat de Barcelona, Martí i Franquès 1-11, 08028 Barcelona
Clara Rafols
; Departament de Química Analítica and Institut de Biomedicina (IBUB), Universitat de Barcelona, Martí i Franquès 1-11, 08028 Barcelona
Elisabeth Bosch
; Departament de Química Analítica and Institut de Biomedicina (IBUB), Universitat de Barcelona, Martí i Franquès 1-11, 08028 Barcelona
Rosalia Pascual
; ESTEVE, Baldiri i Reixac, 4-8, 08028 Barcelona
Adriana Port
; ESTEVE, Baldiri i Reixac, 4-8, 08028 Barcelona
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 log Po/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.
Keywords
Lipophilicity of drugs; Lipophilicity prediction software
Hrčak ID:
125176
URI
Publication date:
18.7.2014.
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