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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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Library Design incorporating ADME Prediction and Metabolic Properties
Ismael Zamora, Pompeu Fabra University and Lead Molecular Design
The Absorption, Distribution, Metabolism and Excretion (ADME) properties have to be considered in the drug discovery process. It is not enough that a compound is active in the target protein of interest, it also has to reach the site of effect, e.g., the brain. Therefore the prediction of these properties is used in the discovery of new potential drugs to select and design more adequate compounds in a faster way. The aim of this WorkShop is to show and practice several tools for the prediction of ADME properties. On one side the absorption and distribution properties like permeability, solubility, un-specific protein binding and volume of distribution will be studied using VolSurf+ software. On the other side the metabolism properties will be analyzed using the MetaSite 3.0 software that considers the cytochrome mediated metabolism of xenobiotics. The model system used in this study will be the nonsteroidal anti-inflammatory drug celecoxib, a COX-2 selective inhibitor and known CYP2C9 substrate.
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