Mannhold Molecular Drug Properties

Measurement and Prediction
1. Auflage 2008
ISBN: 978-3-527-62129-3
Verlag: Wiley-VCH
Format: PDF
Kopierschutz: Adobe DRM (»Systemvoraussetzungen)

E-Book, Englisch, Band 37, 472 Seiten, E-Book

Reihe: Methods and Principles in Medicinal Chemistry

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.

Autoren/Hrsg.

Mannhold, Raimund

Weitere Mitwirkende

Mannhold, Raimund

Kubinyi, Hugo

Folkers, Gerd

Inhaltsverzeichnis

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

Über Autor(innen)

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.