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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. Collectively, these tools allow the user to get a “bird’s-eye” view of the chemical space spanned by a particular data set, map and aggregate any physicochemical property or biological activity of interest onto the individual scaffolds and/or substituents, understand scaffold, R-group, and individual substituent effects across multiple biological dimensions, and quickly distinguish promising parts of the molecule from less interesting or problematic ones.
2005. Predicting drug disposition via application of BCS: transport/absorption/ elimination interplay and development of a biopharmaceutics drug disposition classification system. Pharm Res. 22, 11-23. 5. , 2008. Development of a reaction-limited model of dissolution: Application to official dissolution tests experiments. Int. J. , 355, 114-125 36 18th European Symposium on Quantitative Structure-Activity Relationships PLENARY LECTURE 8 DISEASE SYSTEMS CHEMICAL BIOLOGY AND TOXICOGENOMICS Søren Brunak Center for Biological Sequene Analysis, Technical University of Denmark, Lyngby, Denmark and The Novo Nordisk Foundation Center for Protein Research, University of Copenhagen, Copenhagen, Denmark In the emerging area of systems chemical biology and toxicogenomics there is an increasing need for developing network-based approaches in order to understand the relationship between chemical action and many genes, either disease susceptibility genes or other genes which may related to side effects.
4. Bajorath J. Integration of virtual and high-throughput screening. Nat. Rev. Drug. , 2002, 1, 882-94. 5. Shoichet B. K. Virtual screening of chemical libraries. Nature, 2004, 432, 862-5. 6. L. The year in G Protein-Coupled Receptor research. Mol. , 2010, 24, 261-74 56 18th European Symposium on Quantitative Structure-Activity Relationships ORAL PRESENTATION 4 STEREOSELECTIVE INTERACTION OF BENZOPYRANO[3,4b][1,4]OXAZINES WITH P-GLYCOPROTEIN I. Jabeena, P. Wetwitayaklunga, F. Klepscha, P. Chibab, G.