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This first systematic overview for more than a decade is tailor-made for the medicinal chemist. All the chapters are written by experienced drug developers and include practical examples from real drug candidates. Following an introduction to global drug properties and their impact on drug research, screening and combinatorial chemistry libraries, this handbook demonstrates the best and fastest way to estimate those properties most relevant for the efficiency and pharmacokinetic performance of a drug molecule: lipophilicity,solubility, electronic properties and conformation.
List of contents
INTRODUCTIONGlobal drug propertiesPhysicochemical Properties in Drug ProfilingELECTRONIC PROPERTIESDrug Ionization and Physicochemical ProfilingElectrotopological state indicesPolar surface areaCalculation of Hydrogen Bonding CapabilitiesCONFORMATION3D structure generationLigand Conformational Sampling TechniquesConformational analysis of drugs by NMRSOLUBILITYExperimental approaches to aqueous solubilitySolubility Calculation approachesLIPOPHILICITYPartitioning approaches for measuring logPchromatographic approachesSubstructure-based logP calculationProperty-based logP calculationLogD: measurement and calculationDRUG- AND LEAD-LIKENESSProperties guiding drug- and leadlikeness
About the author
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.
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.
Summary
This first systematic overview for more than a decade is tailor-made for the medicinal chemist. All the chapters are written by experienced drug developers and include practical examples from real drug candidates. Following an introduction to global drug properties and their impact on drug research, screening and combinatorial chemistry libraries, this handbook demonstrates the best and fastest way to estimate those properties most relevant for the efficiency and pharmacokinetic performance of a drug molecule: lipophilicity,solubility, electronic properties and conformation.
Report
Molecular Drug Properties: Measurement and Prediction is a good read and a useful book and will provide valuable advice to the ever increasing diversity of researchers tackling the task of drug design." ( Journal of Medicinal Chemistry , January 22, 2009)
