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Computer-Assisted Lead Finding and Optimization: Current Tools for Medicinal Chemistry
 
 
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Computer-Assisted Lead Finding and Optimization: Current Tools for Medicinal Chemistry [Hardcover]

Han Waterbeemd (Editor), Bernard Testa (Editor), Gerd Folkers (Editor)

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Book Description

June 1997
Computer-assisted techniques are well-integrated in modern drug discovery and used for the finding of new leads, the optimization of receptor or enzyme affinity, as well as of pharmacokinetic and physicochemical properties.

In this book an account is found of current strategies used in computer-assisted drug design. Important topics include progress in chemometrics, molecular modeling and three-dimensional QSAR approaches. Relatively new mathematical methods such as genetic algorithms or artificial neural networks and fuzzy logic have found their application in rational molecular design. As is amply illustrated, based on recent developments in these disciplines, important progress has been made in lead finding strategies. This is of great importance to the pharmaceutical industry.

Thus, all scientists investigating quantitative structure-activity relationships in their broadest sense, in medicinal, agricultural, or environmental chemistry will benefit from this book.


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Computer-assisted techniques are well-integrated in modern drug discovery and are used for finding new leads and optimizing receptor or enzyme affinity as well as pharmacokinetic and physicochemical properties. This book describes the current strategies used in computer-assisted drug design. It discusses such important topics as progress in chemometrics, molecular modeling and three-dimensional QSAR approaches. It also describes the relatively new mathematical methods such as genetic algorithms or artificial neural networks and fuzzy logic that have found their application in rational molecular design.

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Inside This Book (learn more)
Key Phrases - Statistically Improbable Phrases (SIPs): (learn more)
chemometric methods, model construction, nitrenium ion stability, noncongeneric chemicals, noncongeneric data, pharmacophore centres, feature selection routine, pharmacophore coverage, shown orientated, internal predictivity, external prediction set, electrostatic potential patterns, pharmacophore keys, set rms error, matched molecules, multidimensional descriptor space, compound clustering, receptor pocket, hydrophobic gate, bioisosteric groups, ligand superposition, chaotic hierarchy, clonidine analogs, combinatorial docking, descriptor pool
Key Phrases - Capitalized Phrases (CAPs): (learn more)
New York, Drug Design, Molecular Modelling, Pergamon Press, Science Publishers, Oxford Molecular, Academic Press, San Diego, Aided Molec, Drug Metab, Molecular Similarity, Genetic Algorithms, Lopez de Compadre, European Commission, Comms Manager, Commission of the European Communities, Coordinated Action, Molecular Simulations Inc, Department of Chemistry, Cambridge Structural Database, Trends Pharmacol, University of Portsmouth, Derwent World Drug Index, San Francisco, Umeá University
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