Rational Drug Design / Edition 1by Donald G. Truhlar
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
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.
- Springer New York
- Publication date:
- IMA Volumes in Mathematics and its Applications Series, #108
- Edition description:
- Product dimensions:
- 6.10(w) x 9.25(h) x (d)
Table of Contents
Panel Discussions.- Important current problems in drug design that may be computationally tractable.- New problems that should be addressed in the next ten years.- Molecular Properties.- 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 multiobjective analysis of the chemotherapeutic benefits of hairpin-linked polyamides.- Receptor-Based Modeling.- Using structural information for the creative design of molecules.- 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.- Numerical Methods.- 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.
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