Rational Drug Design

Front Cover
Donald G. Truhlar, W. Jeffrey Howe, Anthony J. Hopfinger, Jeff Blaney, Richard E. Dammkoehler
Springer Science & Business Media, Mar 12, 1999 - Mathematics - 213 pages
2 Reviews
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.
 

What people are saying - Write a review

We haven't found any reviews in the usual places.

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 ...
11
MOLECULAR SIMILARITY
39
MODELING THE EFFECT OF SOLVATION ON STRUCTURE REACTIVITY AND PARTITIONING OF ORGANIC SOLUTES UTILITY IN DRU...
51
CELLBASED METHODS FOR SAMPLING IN HIGHDIMENSIONAL SPACES
73
A PRELIMINARY MULTIOBJECTIVE ANALYSIS OF THE CHEMOTHERAPEUTIC BENEFITS OF HAIRPINLINKED POLYAMIDES
81
USING STRUCTURAL INFORMATION FOR THE CREATIVE DESIGN OF MOLECULES
93
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
EVOLUTIONARY CONSTRUCTION OF NOVEL INTERPRETABLE NONLINEAR MODELS OF EXPERIMENTAL DATA
163
APPLICATIONS OF DISTRIBUTED COMPUTING TO CONFORMATIONAL SEARCHES
191
Copyright

Other editions - View all

Common terms and phrases

Popular passages

Page 205 - MJS Dewar, EG Zoebisch, EF Healy and JJP Stewart, J. Am. Chem. Soc. 107, 3902 (1985).

Bibliographic information