Research Catalog

Details

Additional authors

1. Truhlar, Donald G., 1944-

Description

1. xii, 206 pages : illustrations (some color); 25 cm.

Summary

1. "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."--BOOK JACKET.

Series statement

1. The IMA volumes in mathematics and its applications ; 108

Uniform title

1. IMA volumes in mathematics and its applications ; 108.

Subject

1. Drugs > Design > Computer simulation > Congresses
2. Drugs > Design > Mathematical models > Congresses
3. Computer-aided design > Congresses
4. QSAR (Biochemistry) > Congresses
5. Drugs > Design
6. Computer simulation
7. Digital computer simulation
8. Drug Design
9. Computer Simulation
10. Models, Molecular
11. Médicaments > Design > Simulation par ordinateur > Congrès
12. Médicaments > Design > Modèles mathématiques > Congrès
13. Conception assistée par ordinateur > Congrès
14. QSAR (Biochimie) > Congrès
15. Médicaments > Conception > Simulation par ordinateur > Congrès
16. Médicaments > Conception > Modèles mathématiques > Congrès
17. Relations structure-activité quantitatives (Biochimie) > Congrès
18. Médicaments > Conception
19. Simulation par ordinateur
20. simulation
21. Drugs > Design
22. Digital computer simulation
23. Computer simulation
24. Computer-aided design
25. Drugs > Design > Computer simulation
26. QSAR (Biochemistry)

Genre/Form

1. Congress
2. proceedings (reports)
3. Conference papers and proceedings
4. Conference papers and proceedings.
5. Actes de congrès.

Contents

1. Important current problems in drug design that may be computationalyy 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 / Peter Willett -- Molecular similarity / W. Graham -- Modeling the effect of solvation on structure, reactivity, and partitioning of organic solutes: utility in drug design / Candee C. Chambers -- Cell-based methods for asmpling in high-dimentional spaces / Jason A. Rush -- A preliminary multiobjective analysis of the chemotherapeutic benefits of haairpin-linked polyamides / Wynn L. Walker -- Using structural information for the creativee design of molecules / Colin McMartin -- GrowMol, a de novo computer program, and its application to thermolysin and pepsin: results of the design and synthesis of a novel inhibitor / Regine Bohacek -- Deducing objective site models by mixed integer programming / Gordon M. Crippen -- Molecular dynamics information extraction / Dennis Sprous -- Ionic charging free energies using Ewald summation / Tom Darden -- Genetic function approximation: evolutionary construction of novel, interpretable, nonlinear models of experimental data / David Rogers -- Applications of distributed computing to conformational searches / Brian T. Luke.

Owning institution

1. Princeton University Library

Bibliography (note)

1. Includes bibliographical references.