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Several examples will be shown such as the predictive modelling of the antipsychotics side-effects (1), the chemo- and bioinformatics substantiation of possible adverse drug effects detected by pharmacoepidemiological methods (2), and the prediction of the cardiotoxicity by multi-scale modeling (3). References (1) Selent J, Bauer-Mehren A, Lopez L, Loza MI, Sanz F, Pastor M. A novel multilevel statistical method for the study of the relationships between multireceptorial binding affinity profiles and in vivo endpoints.
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.
The Biochemistry of Drug Metabolism, Vol. 2 - Conjugations, Consequences of Metabolism, Influencing Factors. Wiley-VCH, Weinheim, Germany, 2010, 588 pages. Rhodes, September 19-24, 2010 35 PLENARY LECTURE 7 COMPUTATIONAL-REGULATORY DEVELOPMENTS IN THE PREDICTION OF ORAL DRUG ABSORPTION Panos Macheras Laboratory of Biopharmaceutics and Pharmacokinetics Faculty of Pharmacy, University of Athens, Athens, Greece Early prediction of human intestinal absorption is important in the selection of potential orally administered drugs.
18th European Symposium on Quantitative Structure – Activity Relationships by n a