By Yvonne Connolly Martin (auth.), Hugo Kubinyi, Gerd Folkers, Yvonne C. Martin (eds.)
Significant growth has been made within the learn of three-d quantitative structure-activity relationships (3D QSAR) because the first ebook via Richard Cramer in 1988 and the 1st quantity within the sequence, 3D QSAR in Drug layout. concept, 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 similar techniques and to facilitate the suitable use of those equipment. considering that then, hundreds of thousands of papers have seemed utilizing the speedy constructing ideas 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 studies 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 strategies will emerge or new appli- tions can be came across. The goal is not just to spotlight new rules but in addition to teach the shortcomings, inaccuracies, and abuses of the equipment. we are hoping this ebook will let others to split trivial from visionary methods and me-too technique from in- vative concepts. those issues guided our collection of individuals. To our satisfaction, our demand papers elicited a very good many manuscripts.
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Extra info for 3D QSAR in Drug Design: Recent Advances
A PLS kernel algorithm for data sets with many vari- ables and fewer objects: Part 2. Cross-validation, missing data and examples, J. Chemometrics, 9 (1995) 459–470. 75. L. , Sample-distance partial least squares: PLS optimised for many 76. 77. 78. 79. 80. 81. variables, with application to CoMFA, J. -Aided Mol. Design, 7 (1993) 587–619. See the chapter by F. Lindgren and S. Rännar in this volume, pp. 105–113, for a more detailed presentation of kernel PLS methods. , Multiway calibration: Multilinear PLS, J.
79. 80. 81. variables, with application to CoMFA, J. -Aided Mol. Design, 7 (1993) 587–619. See the chapter by F. Lindgren and S. Rännar in this volume, pp. 105–113, for a more detailed presentation of kernel PLS methods. , Multiway calibration: Multilinear PLS, J. Chemometrics, 10(1996) 47–61. , Wikström, H. , A comparison between multi-way PLS and GOLPE utilised as variable selection tools, applied on GRID-parameters from a set of compounds with affinity for the dopamine D3, receptor subtype. Poster presentation at the 11th European symposium on Structure–Activity Relationships, Lausanne, 1996.
3D-QSAR of angiotensin-converting enzyme and lliermolysin inhibitors: A comparison of CoMFA models based on deduced and experimentally determined active site geometries, J. Am. Chem. , 115(1993) 5372–5384. , Merz, A. , CoMFA: Scope and limitations, In Kubinyi, H. ) 3D QSAR in d r u g d e s i g n : Theory, methods and applications, ESCOM, Leiden, The N e t h e r l a n d s , 1993, pp. 583–618. , Giolitti, A. , Three-dimensional QSAR of human immunodeficiency virus (I) protease inhibitors: 1 . A CoMFA study employing experimentally-determined alignment rules, J.
3D QSAR in Drug Design: Recent Advances by Yvonne Connolly Martin (auth.), Hugo Kubinyi, Gerd Folkers, Yvonne C. Martin (eds.)