Main description:

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.

Contents:

INTRODUCTION Global drug properties Physicochemical Properties in Drug Profiling ELECTRONIC PROPERTIES Drug Ionization and Physicochemical Profiling Electrotopological state indices Polar surface area Calculation of Hydrogen Bonding Capabilities CONFORMATION 3D structure generation Ligand Conformational Sampling Techniques Conformational analysis of drugs by NMR SOLUBILITY Experimental approaches to aqueous solubility Solubility Calculation approaches LIPOPHILICITY Partitioning approaches for measuring logP chromatographic approaches Substructure-based logP calculation Property-based logP calculation LogD: measurement and calculation DRUG- AND LEAD-LIKENESS Properties guiding drug- and leadlikeness