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Free-Wilson in the 21st Century – evolution of a versatile toolkit for SAR analysis
Journal of Cheminformatics volume 3, Article number: P6 (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.
References
Free SM, Wilson JW: A Mathematical Contribution to Structure-Activity Studies. J Med Chem. 1964, 7: 395-399. 10.1021/jm00334a001.
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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Sherborne, B. Free-Wilson in the 21st Century – evolution of a versatile toolkit for SAR analysis. J Cheminform 3 (Suppl 1), P6 (2011). https://doi.org/10.1186/1758-2946-3-S1-P6
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DOI: https://doi.org/10.1186/1758-2946-3-S1-P6