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  • Open Access

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

Journal of Cheminformatics20113 (Suppl 1) :P6

https://doi.org/10.1186/1758-2946-3-S1-P6

  • Published:

Keywords

  • 21st Century
  • Drug Discovery
  • Chemistry Input
  • Discovery Project
  • Numerical Detail
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, Newhouse, Scotland, ML5 1SH, UK

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

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