Chemoinformatics in Drug Disco - Oprea

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Résumé :
Wie l?sst sich die Wirkstoffentwicklung durch den zweckgerichteten Einsatz der Chemoinformatik beschleunigen und effektivieren? Ausgewiesene Fachleute - sowohl aus gro?en pharmazeutischen Unternehmen als auch aus hochspezialisierten Startup-Firmen - demonstrieren Ihnen, welche verf?gbaren Programme sich f?r welche Probleme eignen und wie man in der Praxis Schwierigkeiten begegnet. Sie wenden sich dabei nicht an Softwareentwickler, sondern an Anwender aus allen Bereichen der pharmazeutischen Forschung und medizinischen Chemie.

Biographie:
Tudor I. Oprea is Professor of Biochemistry and Molecular Biology and Chief, Division of Biocomputing at the University of New Mexico School of Medicine, Albuquerque (USA). He was born in Timisoara (Romania) where he did all his studies including his Ph.D. thesis under the supervision of Francisc Schneider. He was a post-doctoral fellow at Washington University with Garland Marshall, and Los Alamos National Laboratory with Angel Garcia. He worked six years at AstraZeneca in M?lndal (Sweden), before moving to New Mexico as full Professor in 2002. He received the Hansch Award from the QSAR and Modeling Society in 2002. He is interested in chemoinformatics, virtual screening, QSAR, and lead and drug discovery.

Sommaire:
Introduction VIRTUAL SCREENING Chemoinformatics in Lead Discovery Computational Chemistry, Molecular Complexity and Screening Set Design Algorithmic Engines in Virtual Screening Strengths and Limitations of Pharmacophore-Based Virtual Screening HIT AND LEAD DISCOVERY Enhancing Hit Quality and Diversity Within Assay Throughput Constraints Molecular Diversity in Lead Discovery: From Quantity to Quality In Silico Lead Optimization DATABASES AND LIBRARIES WOMBAT: World of Molecular Bioactivity Cabinet - Chemical And Biological Informatics Network Structure Modification in Chemical Databases Rational Design of GPCR-specific Combinational Libraries Based on the Concept of Privileged Substructures CHEMINFORMATICS APPLICATIONS A Practical Strategy for Directed Compound Acquisition Efficient Strategies for Lead Optimization Chemoinformatic Tools for Library Design and the Hit-to-Lead Process: A User's Perspective Application of Predictive QSAR Models to Database Mining Drug Discovery in Academia - a Case Study