By Sun Hongmao
This booklet won't be an exhaustive survey overlaying all elements of rational drug layout. in its place, it will offer serious knowledge via real-world examples. suitable case stories can be offered and analyzed to demonstrate the subsequent: the way to optimize a lead compound no matter if one has excessive or low degrees of structural info; the right way to derive hits from rivals' energetic compounds or from common ligands of the objectives; tips on how to springboard from opponents' SAR wisdom in lead optimization; how one can layout a ligand to intervene with protein-protein interactions through properly reading the PPI interface; tips to keep away from IP blockage utilizing information mining; tips to build and entirely make the most of a knowledge-based molecular descriptor procedure; how you can construct a competent QSAR version through concentrating on facts caliber and correct collection of molecular descriptors and statistical methods. a realistic consultant to Rational Drug layout makes a speciality of computational drug layout, with merely simple insurance of biology and chemistry matters, corresponding to assay layout, goal validation and artificial routes. Read more...
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Additional resources for A practical guide to rational drug design
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Kuriyan, J. Structure 2007, 15, 299. 1 Introduction The fundamental goal of structure-based ligand design is to discover and design small molecules complementary to their targets both sterically and electrostatically, such that the ligands can bind tightly to the targets and modulate their biologic functions. 2 However, the enthalpy, and especially the entropy, of a system is difficult to measure experimentally. In addition, enthalpy and entropy are whole molecule properties, making them less straightforward in guiding the direction of ligand design.
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