|  | Mannhold, Raimund (ed.)
Molecular Drug Properties
Measurement and Prediction
Methods and Principles in Medicinal Chemistry (Volume 37)
Edited by Mannhold, Raimund / Kubinyi, Hugo / Folkers, Gerd
 1. Edition - October 2007
175.- Euro
2007. XXX, 472 Pages, Hardcover
103 Fig. (17 Colored Fig.), 25 Tab.
- Handbook/Reference Book -
ISBN-10: 3-527-31755-4
ISBN-13: 978-3-527-31755-4 - Wiley-VCH, Weinheim
Sample Chapter
Short description
A unique handbook that shows the best and quickest way to estimate those molecular properties most relevant for the efficiency and pharmacokinetic performance of a drug molecule: lipophilicity, pKa, solubility, permeation and conformation.
From the 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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