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Here, we present a family of three closely-related tools, scaffold explorer, multi-dimensional SAR maps, and single R-group polymorphisms (SRP’s) or R-cliffs, which help the medicinal chemists organize, understand, and exploit SAR. These tools mirror the way in which medicinal chemists design drugs, namely through the iterative optimization of scaffolds and the substituents around those scaffolds until the desired chemical and pharmacological profile has been achieved. A distinguishing element of our approach is that the core organizing principles are not derived by automated means but by the medicinal chemists themselves, thus striking an optimal balance between automation and flexibility.
This allows a fast and efficient mining of compounds in large data sets of antitarget activity in order to derive optimization guidance of lead series early in lead optimization. The details of the established procedure will be discussed as well as some case studies. References:  Review in: J. Bajorath, L. Peltason, M. Wawer, R. Guha, M. S. Lajiness, J. H. van Drie, Drug Discovery Today 2009, 14, 698.  A. G. D. Jones, D. A. Cosgrove, P. W. Kenny, L. Ruston, P. MacFaul, J. M. Colclough, B.
Current drug repurposing efforts focus on identifying novel modes of action, but not in a systematic manner. , associated with adverse drug reactions, ADRs). The use of in silico technologies to suggest novel uses for approved drugs will be discussed for several drugs, together with perspectives for building a CADR platform Rhodes, September 19-24, 2010 51 52 18th European Symposium on Quantitative Structure-Activity Relationships ORAL PRESENTATIONS Rhodes, September 19-24, 2010 53 ORAL PRESENTATION 1 QSEARCH: A NEW METHOD FOR DE NOVO LIGAND DESIGN Tanja Schulz-Gasch1, Tobias Lippert2, Wolfgang Guba1, Olivier Roche1, Matthias Rarey2 1 Pharmaceutical Research, Chemistry, Technologies & Innovation, F.
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