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

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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

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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.

References

  1. 1.

    Free SM, Wilson JW: A Mathematical Contribution to Structure-Activity Studies. J Med Chem. 1964, 7: 395-399. 10.1021/jm00334a001.

  2. 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.

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Correspondence to Brad Sherborne.

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Open Access This article is distributed under the terms of the Creative Commons Attribution 2.0 International License (https://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Sherborne, B. Free-Wilson in the 21st Century – evolution of a versatile toolkit for SAR analysis. J Cheminform 3, P6 (2011). https://doi.org/10.1186/1758-2946-3-S1-P6

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Keywords

  • 21st Century
  • Drug Discovery
  • Chemistry Input
  • Discovery Project
  • Numerical Detail