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| Jose Duca, Schering-Plough |
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José S Duca was born in Córdoba, Argentina. He received his BS in Physical Organic Chemistry in 1990 and a PhD in Chemistry in 1995 from the National University of Córdoba, Argentina. He moved to Chicago in 1997 where he joined the Molecular Modeling and Design group led by Prof. Tony Hopfinger, in the College of Pharmacy at the University of Illinois at Chicago, where he spent 2.5 years as a postdoctoral fellow. He joined the Schering-Plough Research Institute (Kenilworth, New Jersey) in 2000 where he is a Principal Scientist at the Department of Structural Chemistry. His scientific fields of expertise within computational chemistry are molecular modeling, ab initio calculations, QM-MM methods and structure-based drug design. He is married and father of two boys aged 2 and 4. He likes soccer, BBQing, taking photographs, spending quality time with his family & friends and listening to rock music (Pearl Jam). He lives in Cranford, New Jersey.
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Using ab initio calculations as routine tools to help design CDK2 inhibitors
Jose Duca, Schering-Plough
Ab initio methods can be used systematically in drug design to provide insights when experimental data is not easily obtainable. In this talk we present three examples of Structure Based Drug Design where ab initio tools played a prominent role. In the first study ab initio methods were utilized to compute pKa values using a model of the catalytic site of TACE and to predict a proton transfer concomitant with binding. Second, the use of ab initio calculations to compute pKa values and tautomer properties of a series of substituted pyrazolopyridines (CDK2 inhibitors) is presented. Finally, a series of ab initio free energy calculations is used to identify determinants of binding affinity for some recently published pyrazolopyridine inhibitors of CDK2.
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