Title | Rational Drug Design [electronic resource] / edited by Donald G. Truhlar, W. Jeffrey Howe, Anthony J. Hopfinger, Jeff Blaney, Richard A. Dammkoehler |
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Imprint | New York, NY : Springer New York : Imprint: Springer, 1999 |
Connect to | http://dx.doi.org/10.1007/978-1-4612-1480-9 |
Descript | XII, 213 p. online resource |
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