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

Authors

  • Juan M. Pallicer Universitat de Barcelona
  • Martí Rosés
  • Clara Ràfols
  • Elisabeth Bosch
  • Rosalia Pascual
  • Adriana Port

DOI:

https://doi.org/10.5599/admet.2.2.45

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.

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Published

18-07-2014

How to Cite

Pallicer, J. M., Rosés, M., Ràfols, C., Bosch, E., Pascual, R., & Port, A. (2014). Evaluation of log Po/w values of drugs from some molecular structure calculation software. ADMET and DMPK, 2(2), 107–114. https://doi.org/10.5599/admet.2.2.45

Issue

Section

Original Scientific Articles

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