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Extra info for 18th European Symposium on Quantitative Structure – Activity Relationships
2008, 48(9), 1813-1823 Rhodes, September 19-24, 2010 57 ORAL PRESENTATION 5 IDENTIFICATION AND APPLICATION OF ANTITARGET ACTIVITY HOTSPOTS TO GUIDE COMPOUND OPTIMIZATION Gerhard Hessler, Clemens Giegerich, Friedemann Schmidt, Li-hsing Wang, Karl-Heinz Baringhaus LGCR Structure, Design and Informatics, Building G838, Sanofi-Aventis Deutschland GmbH, Industriepark Höchst, 65926 Frankfurt, Germany The similarity principle has driven Medicinal Chemistry for more than 100 years. This concept is in particular applied for the identification of new lead structures in ligand-based virtual screening and has stimulated chemogenomics-based lead finding strategies.
P. Tomkinson, H. van de Waterbeemd, An analysis of the predictivity of ADME QSAR models over time, in preparation.  H. Biodiv. 2009, 6, 1760-1766. 34 18th European Symposium on Quantitative Structure-Activity Relationships PLENARY LECTURE 6 THE BIOCHEMISTRY OF DRUG METABOLISM – WHICH ARE THE IMPORTANT REACTIONS AND ENZYMES? Bernard Testa1, Alessandro Pedretti2 and Giulio Vistoli2 Dept of Pharmacy, University Hospital Centre, Rue du Bugnon, CH-1011 Lausanne, Switzerland Dipartimento di Scienze Farmaceutiche “Pietro Pratesi”, Facoltà di Farmacia, Università degli Studi di Milano, Via Mangiagalli, I-20133 Milano, Italy 1 2 This lecture is not about QSAR, not even about SAR.
Training and test set compounds were prepared on the available experimental data by splitting using: Self Organizing Map (SOM) and random selection through activity sampling6. The training sets were used to derive statistically robust models based on both splitting criteria. The models were then externally validated for their predictivity on test sets. The common set of descriptors selected in both splitting was then used in full models to predict a total of 376 PFCs, including those in REACH preregistration list7.
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