Molecular Drug Properties: Measurement and Prediction

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. Finally, it is shown how physico–chemical drug properties guide drug– and lead–likeness.


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


Raimund Mannhold is Professor for Molecular Drug Research at the University of Düsseldorf, Germany. His scientific interests lie with QSAR studies and related methods to determine and predict drug properties. He is a founding editor of the book series ′Methods and Principles in Medicinal Chemistry′ and serves on the editorial boards of several journals in the field of medicinal chemistry and drug design.

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)