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Rational Drug Design : IMA VOLUMES IN MATHEMATICS AND ITS APPLICATIONS - Donald G. Truhlar

Rational Drug Design

IMA VOLUMES IN MATHEMATICS AND ITS APPLICATIONS

By: Donald G. Truhlar (Editor), W.Jeffrey Howe (Editor), Anthony J. Hopfinger (Editor), Jeff Blaney (Editor), Richard E. Dammkoehler (Editor)

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Published: March 1999
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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 also because of advances in algorithms, representations, and mathematical procedures for studying such processes. This volume surveys some of those advances. A broad landscape of high-profile topics in computer-assisted molecular design (CAMD) directed to drug design are included. Subject areas represented in the volume include receptor-based applications such as binding energy approximations, molecular docking, and de novo design; non-receptor-based applications such as molecular similarity; molecular dynamics simulations; solvation and partitioning of a solute between aqueous and nonpolar media; graph theory; non-linear multidimensional optimization, processing of information obtained from simulation studies, global optimization and search strategies, and performance enhancement through parallel computing.

Foreword
Preface
Important current problems in drug design that may be computationally tractablep. 1
New problems that should be addressed in the next ten yearsp. 7
Matching of chemical and biological structures using subgraph and maximal common subgraph isomorphism algorithmsp. 11
Molecular similarityp. 39
Modeling the effect of solvation on structure, reactivity, and partitioning of organic solutes: Utility in drug designp. 51
Cell-based methods for sampling in high-dimensional spacesp. 73
A preliminary multiobjective analysis of the chemotherapeutic benefits of hairpin-linked polyamidesp. 81
Using structural information for the creative design of moleculesp. 93
GrowMol, a de novo computer program, and its application to thermolysin and pepsin: Results of the design and synthesis of a novel inhibitorp. 103
Deducing objective site models by mixed integer programmingp. 115
Molecular dynamics information extractionp. 127
Ionic charging free energies using Ewald summationp. 149
Genetic function approximation: Evolutionary construction of novel, interpretable, nonlinear models of experimental datap. 163
Applications of distributed computing to conformational searchesp. 191
Table of Contents provided by Blackwell. All Rights Reserved.

ISBN: 9780387987538
ISBN-10: 0387987533
Series: IMA VOLUMES IN MATHEMATICS AND ITS APPLICATIONS
Audience: Professional
Format: Hardcover
Language: English
Number Of Pages: 213
Published: March 1999
Publisher: Springer-Verlag New York Inc.
Country of Publication: US
Dimensions (cm): 24.77 x 15.88  x 0.64
Weight (kg): 0.5