3D QSAR in Drug Design: Ligand-Protein Interactions and - download pdf or read online

By Hugo Kubinyi, Gerd Folkers, Yvonne C. Martin

ISBN-10: 0306468573

ISBN-13: 9780306468575

ISBN-10: 0792347900

ISBN-13: 9780792347903

Major growth has been made within the learn of 3-dimensional quantitative structure-activity relationships (3D QSAR) because the first e-book through Richard Cramer in 1988 and the 1st quantity within the sequence. 3D QSAR in Drug layout. conception, tools and functions, released in 1993. the purpose of that early e-book was once to give a contribution to the knowledge and the additional software of CoMFA and comparable techniques and to facilitate the right use of those tools. considering the fact that then, enormous quantities of papers have seemed utilizing the quick constructing innovations of either 3D QSAR and computational sciences to review a large number of organic difficulties. back the editor(s) felt that the time had come to solicit stories on released and new viewpoints to rfile the cutting-edge of 3D QSAR in its broadest definition and to supply visions of the place new options will emerge or new appli- tions should be discovered. The goal is not just to focus on new principles but in addition to teach the shortcomings, inaccuracies, and abuses of the equipment. we are hoping this e-book will let others to split trivial from visionary ways and me-too method from in- vative concepts. those matters guided our collection of members. To our satisfaction, our demand papers elicited an excellent many manuscripts.

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Extra info for 3D QSAR in Drug Design: Ligand-Protein Interactions and Molecular Similarity, Vol. 2

Sample text

M.. , Caldwell. W. and Kollman. , A second generation force field for the simulation of proteins, nucleic acids, and organic molecules. J. Am. Chem. Soc.. 117 (1995) 5 179-5197. Gilson. , Sharp. A. and Honig. , Calculating the electrostatic potential of molecules in rolution: Method and error assessment, J. comput. , 9 (1987) 327-335. A. , substrate specificity in short- chain phospholipid analogs at the active site of human synovial phospholipase A2 , J. Med. , 37 (1995) 4118–4129. , Computational methods to predict binding free energy in ligand–receptor complexes, J.

A second generation force field for the simulation of proteins, nucleic acids, and organic molecules. J. Am. Chem. Soc.. 117 (1995) 5 179-5197. Gilson. , Sharp. A. and Honig. , Calculating the electrostatic potential of molecules in rolution: Method and error assessment, J. comput. , 9 (1987) 327-335. A. , substrate specificity in short- chain phospholipid analogs at the active site of human synovial phospholipase A2 , J. Med. , 37 (1995) 4118–4129. , Computational methods to predict binding free energy in ligand–receptor complexes, J.

The binding site is the same for the modelled compounds. The binding free energy, is largely explained within a molecular mechanics framework, and is prone to the inherent errors of the force field. e. the system is considered to be at equilibrium), and kinetic aspects are usually not considered. Solvent effects, temperature, diffusion, transport, pH, salt concentrations and other factors that contribute to the overall are not considered. Quite frequently the binding free energy is expressed as the sum of the free energy components, conceptually shown in the master equation (Eq.

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3D QSAR in Drug Design: Ligand-Protein Interactions and Molecular Similarity, Vol. 2 by Hugo Kubinyi, Gerd Folkers, Yvonne C. Martin


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