Download e-book for iPad: Rational Drug Design (The IMA Volumes in Mathematics and its by Donald G. Truhlar,W. Jeffrey Howe,Anthony J. Hopfinger,Jeff

By Donald G. Truhlar,W. Jeffrey Howe,Anthony J. Hopfinger,Jeff Blaney,Richard E. Dammkoehler

ISBN-10: 1461271592

ISBN-13: 9781461271598

Drug examine and discovery are of severe significance in human health and wellbeing care. Computational methods for drug lead discovery and optimization have confirmed winning in lots of fresh study courses. those tools have grown of their effectiveness not just due to enhanced realizing of the fundamental technology - the organic occasions and molecular interactions that outline a goal for healing intervention - but in addition as a result of advances in algorithms, representations, and mathematical techniques for learning such approaches. This quantity surveys a few of these advances. A extensive panorama of high-profile subject matters in computer-assisted molecular layout (CAMD) directed to drug layout are integrated. topic components represented within the quantity contain receptor-based purposes corresponding to binding strength approximations, molecular docking, and de novo layout; non-receptor-based purposes corresponding to molecular similarity; molecular dynamics simulations; solvation and partitioning of a solute among aqueous and nonpolar media; graph idea; non-linear multidimensional optimization, processing of knowledge received from simulation reviews, international optimization and seek ideas, and function enhancement via parallel computing.

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Rational Drug Design (The IMA Volumes in Mathematics and its Applications) by Donald G. Truhlar,W. Jeffrey Howe,Anthony J. Hopfinger,Jeff Blaney,Richard E. Dammkoehler


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