Rational Drug Design / Edition 1

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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.

Disc. mathematical & computation- al issues in drug design.

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Table of Contents

Important current problems in drug design that may be computationally tractable 1
New problems that should be addressed in the next ten years 7
Matching of chemical and biological structures using subgraph and maximal common subgraph isomorphism algorithms 11
Molecular similarity 39
Modeling the effect of solvation on structure, reactivity, and partitioning of organic solutes: Utility in drug design 51
Cell-based methods for sampling in high-dimensional spaces 73
A preliminary multiobjective analysis of the chemotherapeutic benefits of hairpin-linked polyamides 81
Using structural information for the creative design of molecules 93
GrowMol, a de novo computer program, and its application to thermolysin and pepsin: Results of the design and synthesis of a novel inhibitor 103
Deducing objective site models by mixed integer programming 115
Molecular dynamics information extraction 127
Ionic charging free energies using Ewald summation 149
Genetic function approximation: Evolutionary construction of novel, interpretable, nonlinear models of experimental data 163
Applications of distributed computing to conformational searches 191
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