Read e-book online A practical guide to rational drug design PDF

By Sun Hongmao

ISBN-10: 0081001053

ISBN-13: 9780081001059

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  Read more...

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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.

Mol Cell 2004, 15, 661. 35. ; Nukina, N. Mol Cell Biol 2008, 28, 3663. 36. De Bondt, H. ; Jones, H. ; Morgan, D. ; Kim, S. H. Nature 1993, 363, 595. 37. ; Pandalaneni, S. ; Walkinshaw, M. ; Fischer, P. M. Chem Biol 2006, 13, 201. 38. ; Morris, M. ; Cavadore, J. ; Divita, G. Biochemistry 1997, 36, 4995. 39. ; Bornmann, W. ; Veach, D. ; Miller, W. ; Kuriyan, J. Cancer Res 2002, 62, 4236. 40. Seeliger, M. ; Henderson, M. ; 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.

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A practical guide to rational drug design by Sun Hongmao

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