Rational Drug Design /
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 ba...
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| Other Authors: | , , , |
| Format: | eBook |
| Language: | English |
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New York, NY :
Springer New York,
1999.
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| Series: | IMA volumes in mathematics and its applications ;
108. |
| Subjects: | |
| Online Access: | Connect to the full text of this electronic book |
Table of Contents:
- Foreword
- Preface
- Important current problems in drug design that may be computationally tractable
- New problems that should be addressed in the next ten years
- 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 multi-objective analysis of the chemotherapeutic benefits of hairpin-linked polyamides
- Using structural information for the creative design
- 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
- 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.