Virtual ADMET Assessment in Target Selection and Maturation.
General Material Designation
[Book]
.PUBLICATION, DISTRIBUTION, ETC
Place of Publication, Distribution, etc.
Amsterdam :
Name of Publisher, Distributor, etc.
IOS Press,
Date of Publication, Distribution, etc.
2006.
PHYSICAL DESCRIPTION
Specific Material Designation and Extent of Item
1 online resource (268 pages)
SERIES
Series Title
Solvay Pharmaceuticals Conferences,
Volume Designation
v. 6
ISSN of Series
1566-7685 ;
INTERNAL BIBLIOGRAPHIES/INDEXES NOTE
Text of Note
Includes bibliographical references and index.
CONTENTS NOTE
Text of Note
Preface; List of Contributors; Contents; Conference Preface; The Risky Business of Developing Drugs; Benefits and Limits of in Silico Predictions; Musings on ADME Predictions and Molecular Structure; Lipophilicity: Its Calculation and Application in ADMET Predictions; Interpretation of the Role of the Electrotopological State and Molecular Connectivity Indices in the Prediction of Physical Properties and ADME-Tox Behavior -- Case Study: Human Plasma Protein Binding; Molecular Descriptors for Predicting ADMET Properties; Molecular Fields to Assess Recognition Forces and Property Spaces.
Text of Note
Extracting Pharmacophores from Bio-Active MoleculesIn Silico Models for Human Bioavailability; In Silico Models to Predict Brain Uptake; Algorithms to Predict Affinity for Transporters; Predicting Affinity for and Metabolism by Cytochromes P450; Expert Systems to Predict Biotransformation; Expert Systems to Predict Toxicity; From in Vivo to in Vitro/in Silico ADME: Progress and Challenges; Author Index.
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8
SUMMARY OR ABSTRACT
Text of Note
Today, biologists and medicinal chemists realize that there is a strong relationship between pharmacodynamic (what the drug does to the organism) and pharmacokinetic (what the organism does to the drug) effects. A significant contributing factor to the evolution in drug discovery was the methodological and technological revolution with the advent of combinatorial chemistry, high-throughput screening and profiling, and in silico prediction of target-based activity and ADMET (absorption, distribution, metabolism, excretion and toxicity) properties. High-throughput screening and in silico methods.