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This handbook provides the first-ever inside view of today's integrated approach to rational drug design. Chemoinformatics experts from large pharmaceutical companies, as well as from chemoinformatics service providers and from academia demonstrate what can be achieved today by harnessing the power of computational methods for the drug discovery process.With the user rather than the developer of chemoinformatics software in mind, this book describes the successful application of computational tools to real-life problems and presents solution strategies to commonly encountered problems. It shows how almost every step of the drug discovery pipeline can be optimized and accelerated by using chemoinformatics tools -- from the management of compound databases to targeted combinatorial synthesis, virtual screening and efficient hit-to-lead transition.An invaluable resource for drug developers and medicinal chemists in academia and industry.
List of contents
IntroductionVIRTUAL SCREENINGChemoinformatics in Lead DiscoveryComputational Chemistry, Molecular Complexity and Screening Set DesignAlgorithmic Engines in Virtual ScreeningStrengths and Limitations of Pharmacophore-Based Virtual ScreeningHIT AND LEAD DISCOVERYEnhancing Hit Quality and Diversity Within Assay Throughput ConstraintsMolecular Diversity in Lead Discovery: From Quantity to QualityIn Silico Lead OptimizationDATABASES AND LIBRARIESWOMBAT: World of Molecular BioactivityCabinet - Chemical And Biological Informatics NetworkStructure Modification in Chemical DatabasesRational Design of GPCR-specific Combinational Libraries Based on the Concept of Privileged SubstructuresCHEMINFORMATICS APPLICATIONSA Practical Strategy for Directed Compound AcquisitionEfficient Strategies for Lead OptimizationChemoinformatic Tools for Library Design and the Hit-to-Lead Process: A User's PerspectiveApplication of Predictive QSAR Models to Database MiningDrug Discovery in Academia - a Case Study
About the author
Gerd Folkers is professor of pharmaceutical chemistry at the ETH Zürich since 1991. He studied pharmacy at the University of Bonn and earned his Ph.D. on structure-activity relationships of desapurines. He then moved to the University of Tübingen, where he completed his habilitation in pharmaceutical chemistry. During a stay with H.-D. Hoeltje in Bern, he studied new research methods in computer-aided molecular design and expanded this knowledge during other stays with T. Blundell at the Birkbeck College and E. Meyer at Texas A&M University.The focus of his research is the molecular interaction between drugs and their binding sites. Besides his work on the molecular mechanism of "conventional" nucleoside therapeutics against virus infections and cancer, his special interest has shifted to immuno-therapeutics.
Hugo Kubinyi gehört seit 1985 der BASF AG an, wo Kombinatorische Chemie, Molecular Modelling und Wirkstoffdesign zu seinen Tätigkeitsfeldern zählten. Sein Spezialgebiet sind Struktur-Wirkungs-Beziehungen und QSAR-Methoden.
Summary
Wie lässt sich die Wirkstoffentwicklung durch den zweckgerichteten Einsatz der Chemoinformatik beschleunigen und effektivieren? Ausgewiesene Fachleute - sowohl aus großen pharmazeutischen Unternehmen als auch aus hochspezialisierten Startup-Firmen - demonstrieren Ihnen, welche verfügbaren Programme sich für 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.
Report
"Dieser Band ist eine hochwertige Quelle für Anwender aus der pharmazeutischen Forschung und der medizinischen Chemie."Nachrichten aus der Chemie"Chemoinformatics in Drug Discovery ist eine hochwertige Quelle für Anwender aus allen Bereichen der pharmazeutischen Forschung und medizinischen Chemie in Forschung und Industrie."Angewandte Chemie
