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.

Rational Drug Design surveys some of those advances. A broad landscape of high-profile topics in computer-assisted molecular design (CAMD) directed to drug design are included.

Contents

1. Important current problems in drug design that may be computationally tractable
2. New problems that should be addressed in the next ten years
3. Matching of chemical and biological structures using subgraph and maximal common subgraph isomorphism algorithms
4. Molecular similarity
5. 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
6. A preliminary multiobjective analysis of the chemotherapeutic benefits of hairpin-linked polyamides
7. Using structural information for the creative design
8. GrowMol, a de novo computer program, and its application to thermolysin and pepsin: Results of the design and synthesis of a novel inhibitor
9. Deducing objective site models by mixed integer programming
10. Molecular dynamics information extractionelds and Simulations
11. New Vistas in Molecular Mechanics

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