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Ismael Zamora has been an associate professor at Pompeu Fabra University, Barcelona since 2003 and CEO at Lead Molecular Design, S.L. He received his PhD in Organic Chemistry in 1998 at the Institut Químic de Sarria in Barcelona. He spent a postdoc period with Professor Gabiele Cruciani at the University degli studi in Perugia during 1998 and 1999, after which he joined AstraZeneca R&D Möĺndal, first as post-doc and later as scientist until 2002, when he founded Lead Molecular Design, S.L. devoted to software development in collaboration with Molecular Discovery Ltd. He has more than 25 publications in several journals and 5 book
chapters. His main research focus is in ADME modelling and drug design.
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Drug Design driven by ADME prediction
Ismael Zamora, Pompeu Fabra University and Lead Molecular Design
One of the many factors to be considered in the discovery and development of a new drug is its elimination. Therefore the integration of the drug metabolism studies into the drug discovery process has been one of the major recent changes in the development of drug candidates. At the beginning of this process, the experimental metabolic techniques were incorporated in the battery of assays to check the molecule properties, later a set of computational filters (i.e. Lipinksky rules,etc) were used to classified the compounds with "good" or "bad" pharmacokinetic characteristic and more recently the computational techniques have been introduced to design compounds with better ADME properties.The aim of the present investigation is to use several computational techniques to rationally design new compounds with improved metabolic properties, but at the same time retaining their pharmacological effects. The model system used in the presented study is the nonsteroidal anti inflammatory drug celecoxib, a COX-2 selective inhibitor and known CYP2C9 substrate.
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