By Hugo Kubinyi, Gerd Folkers, Yvonne C. Martin
Major growth has been made within the learn of third-dimensional quantitative structure-activity relationships (3D QSAR) because the first book via Richard Cramer in 1988 and the 1st quantity within the sequence. 3D QSAR in Drug layout. idea, tools and purposes, released in 1993. the purpose of that early e-book used to be to give a contribution to the certainty and the additional program of CoMFA and similar techniques and to facilitate the perfect use of those tools. due to the fact that then, 1000s of papers have seemed utilizing the quick constructing concepts of either 3D QSAR and computational sciences to check a vast number of organic difficulties. back the editor(s) felt that the time had come to solicit reports on released and new viewpoints to rfile the state-of-the-art of 3D QSAR in its broadest definition and to supply visions of the place new thoughts will emerge or new appli- tions will be discovered. The goal is not just to focus on new rules but additionally to teach the shortcomings, inaccuracies, and abuses of the tools. we are hoping this e-book will permit others to split trivial from visionary techniques and me-too technique from in- vative recommendations. those issues guided our collection of participants. To our satisfaction, our demand papers elicited a superb many manuscripts.
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For a hydrophilic receptor active site with RC = –1, one of the following criteria must bc true: 1. 44 If less than tive ligands are available for this active site, all calculations must yield that at least 55% of the total surface of the active site is hydrophilic. Rcceptor-Based Prediction of Binding Affinities 2. 3. If five or more ligands are available, at least half of the calculations must yield that 55% or more of their total surface area is hydrophilic. while the remaining calculations must yield that at least a majority of the total surface area is hydrophilic.
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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