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Rational Drug Design

Author: Donald G Truhlar; W Jeffrey Howe; Anthony J Hopfinger; Jeff Blaney; Richard A Dammkoehler
Publisher: New York, NY : Springer New York, 1999.
Series: IMA volumes in mathematics and its applications, 108.
Edition/Format:   eBook : Document : EnglishView all editions and formats
Summary:
Drug research and discovery are of critical importance in human health care. Computational approaches for drug lead discovery and optimization have proven successful in many recent research programs. These methods have grown in their effectiveness not only because of improved understanding of the basic science - the biological events and molecular interactions that define a target for therapeutic intervention - but  Read more...
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Genre/Form: Electronic books
congresses
Additional Physical Format: Print version:
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Donald G Truhlar; W Jeffrey Howe; Anthony J Hopfinger; Jeff Blaney; Richard A Dammkoehler
ISBN: 9781461214809 1461214807
OCLC Number: 853266470
Description: 1 online resource (xii, 213 pages).
Contents: Foreword --
Preface --
Important current problems in drug design that may be computationally tractable --
New problems that should be addressed in the next ten years --
Matching of chemical and biological structures using subgraph and maximal common subgraph isomorphism algorithms --
Molecular similarity --
Modeling the effect of solvation on structure, reactivity, and partitioning of organic solutes: Utility in drug design --
Cell-based methods for sampling in high- dimensional spaces --
A preliminary multi-objective analysis of the chemotherapeutic benefits of hairpin-linked polyamides --
Using structural information for the creative design --
GrowMol, a de novo computer program, and its application to thermolysin and pepsin: Results of the design and synthesis of a novel inhibitor --
Deducing objective site models by mixed integer programming --
Molecular dynamics information extraction --
Ionic charging free energies using Ewald summation --
Genetic function approximation: Evolutionary construction of novel, interpretable, nonlinear models of experimental data --
Applications of distributed computing to conformational searches.
Series Title: IMA volumes in mathematics and its applications, 108.
Responsibility: edited by Donald G. Truhlar, W. Jeffrey Howe, Anthony J. Hopfinger, Jeff Blaney, Richard A. Dammkoehler.

Abstract:

These methods have grown in their effectiveness not only because of improved understanding of the basic science - the biological events and molecular interactions that define a target for therapeutic  Read more...

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