Volume 3 Supplement 1

6th German Conference on Chemoinformatics, GCC 2010

Open Access

Free-Wilson in the 21st Century – evolution of a versatile toolkit for SAR analysis

Journal of Cheminformatics20113(Suppl 1):P6

DOI: 10.1186/1758-2946-3-S1-P6

Published: 19 April 2011

When drug discovery projects are transferred, then rapidly assessing the available SAR in both overview and in numerical detail is a prerequisite for effective computational chemistry input. Following multiple company acquisitions, regular requirements for the approach has led to an effective and fast platform for Free-Wilson [1] based SAR review: in fact the utility is sufficient that it can for a useful reporting or project browsing tool for the busy modeller. Figure 1

Figure 1

In this talk it is shown how a carefully crafted PDF report can be combined with “on the fly” Matched Molecular Pair [2] and other drill downs to provide a versatile platform for SAR exploration and presentation that is appealing and to medicinal chemists.

Authors’ Affiliations

(1)
MSD

References

  1. Free SM, Wilson JW: A Mathematical Contribution to Structure-Activity Studies. J Med Chem. 1964, 7: 395-399. 10.1021/jm00334a001.View ArticleGoogle Scholar
  2. Leach AG, Jones HD, Cosgrove DA, Kenny PW, Ruston L, MacFaul P, Wood JM, Colclough N, Law B: Matched molecular pairs as a guide in the optimization of pharmaceutical properties; a study of aqueous solubility, plasma protein binding and oral exposure. J Med Chem. 2006, 49: 6672-6682. 10.1021/jm0605233.View ArticleGoogle Scholar

Copyright

© Sherborne; licensee BioMed Central Ltd. 2011

This article is published under license to BioMed Central Ltd. This is an open access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.