Molecular Drug Properties: Measurement and Prediction / Edition 1

Molecular Drug Properties: Measurement and Prediction / Edition 1

by Raimund Mannhold
     
 

ISBN-10: 3527317554

ISBN-13: 9783527317554

Pub. Date: 12/21/2007

Publisher: Wiley

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

Overview

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.

Product Details

ISBN-13:
9783527317554
Publisher:
Wiley
Publication date:
12/21/2007
Series:
Methods and Principles in Medicinal Chemistry Series, #37
Pages:
502
Product dimensions:
6.93(w) x 9.63(h) x 1.16(d)

Related Subjects

Table of 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

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