By Sun Hongmao
This e-book won't be an exhaustive survey masking all elements of rational drug layout. in its place, it's going to offer serious knowledge via real-world examples. correct case experiences might be provided and analyzed to demonstrate the subsequent: how one can optimize a lead compound even if one has excessive or low degrees of structural details; how one can derive hits from rivals' energetic compounds or from average ligands of the pursuits; the way to springboard from rivals' SAR wisdom in lead optimization; how one can layout a ligand to intervene with protein-protein interactions by way of safely studying the PPI interface; find out how to steer clear of IP blockage utilizing facts mining; easy methods to build and entirely make the most of a knowledge-based molecular descriptor method; the way to construct a competent QSAR version by means of targeting info caliber and correct collection of molecular descriptors and statistical ways. a realistic consultant to Rational Drug layout makes a speciality of computational drug layout, with purely uncomplicated assurance of biology and chemistry matters, reminiscent of assay layout, goal validation and artificial routes. Read more...
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Extra info for A practical guide to rational drug design
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In general, experimentally determined structures are not far from their optimal geometry. The purpose of energy minimization is to find the local minimum on the landscape defined by a particular force field, which may be different from the one used in crystallography modeling. A force field is composed of a set of parameters defining the equilibrium or ideal distances, angles and dihedral angles for each pair of atoms, bond angles, and torsion angles, together with penalties when a value deviates from its ideal case.
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A practical guide to rational drug design by Sun Hongmao