Molecular Drug Properties is a systematic overview of the subject, 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
• 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

• xperimental 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 lead-likeness

Index

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