Poster presentation | Open | Published:
Free-Wilson in the 21st Century – evolution of a versatile toolkit for SAR analysis
Journal of Cheminformaticsvolume 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  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
In this talk it is shown how a carefully crafted PDF report can be combined with “on the fly” Matched Molecular Pair  and other drill downs to provide a versatile platform for SAR exploration and presentation that is appealing and to medicinal chemists.
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.