3D QSAR in Drug Design: Recent Advances by Yvonne Connolly Martin (auth.), Hugo Kubinyi, Gerd Folkers,

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 booklet by means of Richard Cramer in 1988 and the 1st quantity within the sequence, 3D QSAR in Drug layout. idea, equipment and functions, released in 1993. the purpose of that early e-book was once to give a contribution to the certainty and the extra software of CoMFA and comparable ways and to facilitate the suitable use of those equipment. seeing that then, 1000's of papers have seemed utilizing the quick constructing innovations of either 3D QSAR and computational sciences to check a huge 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 state-of-the-art of 3D QSAR in its broadest definition and to supply visions of the place new concepts will emerge or new appli- tions might be came upon. The purpose isn't just to focus on new rules but additionally to teach the shortcomings, inaccuracies, and abuses of the tools. we are hoping this booklet will permit others to split trivial from visionary techniques and me-too technique from in- vative ideas. those matters guided our selection of members. To our satisfaction, our demand papers elicited a superb many manuscripts.

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Folkers, G. and Martin, Y. ) 3D QSAR in drug design: Vol. 3, Kluwer Academic Publishers, Dordrecht, The Netherlands, 1998, pp. 71–86. 126. J. , Genetic partial least-squares in QSAR, In J. ) Genetic algorithms in molecular modeling, Academic Press, London, 1996, p. 109–30. 127. H. J. , The use of neural networks for variable selection in QSAR, Bioorg. Medic. Chem. , 3 (1993) 645–651. 128. , Variable selection in QSAR Studies: 1. An Evolutionary Algorithm, Quant. -Act. , 13 (1994) 285–294. 129.

On the prediction of binding properties of drug molecules by comparative molecular,field analysis, J. Med. , 36 (1993) 70–80. 15. 16. 17. 18. 19. 20. 21. 22. 23. 24. 25. B. , 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.

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. Med. , 36 (1993) 4152–4160. L. , Three-dimensional quantitative structure–activity relationship of angiotensin-converting enzyme and thertnolysin inhibitors: 2. A comparison of CoMFA models incorporating molecular orbital f i e l d s and desolvation free energies based on active-analog and complementary-receptor-field alignment rules, J.

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