Rational Drug Design / Edition 1

Rational Drug Design / Edition 1

by Donald G. Truhlar
     
 

ISBN-10: 0387987533

ISBN-13: 9780387987538

Pub. Date: 03/01/1999

Publisher: Springer New York

Drug research and discovery are of critical importance in human health care. Computational approaches for drug lead discovery and optimizati on have proven successful in many recent research programs. These meth ods have grown in their effectiveness not only because of improved und erstanding of the basic science - the biological events and molecular interactions

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Overview

Drug research and discovery are of critical importance in human health care. Computational approaches for drug lead discovery and optimizati on have proven successful in many recent research programs. These meth ods have grown in their effectiveness not only because of improved und erstanding of the basic science - the biological events and molecular interactions that define a target for therapeutic intervention - but a lso because of advances in algorithms, representations, and mathematic al 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.

Product Details

ISBN-13:
9780387987538
Publisher:
Springer New York
Publication date:
03/01/1999
Series:
IMA Volumes in Mathematics and its Applications Series, #108
Edition description:
1999
Pages:
213
Product dimensions:
6.10(w) x 9.25(h) x (d)

Table of Contents

Foreword
Preface
Important current problems in drug design that may be computationally tractable1
New problems that should be addressed in the next ten years7
Matching of chemical and biological structures using subgraph and maximal common subgraph isomorphism algorithms11
Molecular similarity39
Modeling the effect of solvation on structure, reactivity, and partitioning of organic solutes: Utility in drug design51
Cell-based methods for sampling in high-dimensional spaces73
A preliminary multiobjective analysis of the chemotherapeutic benefits of hairpin-linked polyamides81
Using structural information for the creative design of molecules93
GrowMol, a de novo computer program, and its application to thermolysin and pepsin: Results of the design and synthesis of a novel inhibitor103
Deducing objective site models by mixed integer programming115
Molecular dynamics information extraction127
Ionic charging free energies using Ewald summation149
Genetic function approximation: Evolutionary construction of novel, interpretable, nonlinear models of experimental data163
Applications of distributed computing to conformational searches191

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