|  | Mannhold, Raimund (Hrsg.)
Molecular Drug Properties
Measurement and Prediction
Methods and Principles in Medicinal Chemistry (Band 37)
Herausgegeben von Mannhold, Raimund / Kubinyi, Hugo / Folkers, Gerd
 1. Auflage Oktober 2007
182,- Euro
2007. XXX, 472 Seiten, Hardcover
103 Abb. (17 Farbabb.), 25 Tab.
- Handbuch/Nachschlagewerk -
ISBN 978-3-527-31755-4 - Wiley-VCH, Weinheim
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| Kurzbeschreibung
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.
Aus dem Inhalt
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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