Download e-book for kindle: 3D QSAR in Drug Design: Volume 3: Recent Advances by Hugo Kubinyi, Gerd Folkers, Yvonne C. Martin

By Hugo Kubinyi, Gerd Folkers, Yvonne C. Martin

Volumes 2 and three of the 3D QSAR in Drug layout sequence objective to check the development being made in CoMFA and different 3D QSAR ways because the booklet of the hugely profitable first quantity approximately 4 years in the past. quantity 2 (Ligand-Protein Interactions and Molecular Similarity) divides into 3 sections facing Ligand-Protein Interactions, Quantum Chemical versions and Molecular Dynamics Simulations, and Pharmacophore Modelling and Molecular Similarity, respectively. quantity three (Recent Advances) is usually divided into 3 sections, specifically 3D QSAR method: CoMFA and similar ways, Receptor types and different 3D QSAR techniques, and 3D QSAR functions. greater than seventy unique scientists have contributed approximately 40 experiences in their paintings and similar study to those volumes that are of remarkable caliber and timeliness. those works current an up to date assurance of the newest advancements in all fields of 3D QSAR.

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Additional info for 3D QSAR in Drug Design: Volume 3: Recent Advances (Three-Dimensional Quantitative Structure Activity Relationships, Volume 3)

Example text

Klebe, G. , 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.

569), were derived. The resulting CoMFA maps were compared with the surface of the active site of the receptor and a high degree of consistency was found. This fact, also noted by Cruciani and Watson |22], is encouraging from a methodological point of view since it, in favorable cases, allows a better understanding of the binding process, as well as the fact that it may aid the design of new potent compounds in a better manner. An interesting and promising technique was recently published by Gamper et al.

78. , 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. 79. Klebe, G. , On the prediction of binding properties of drug molecules by comparative molecular field analysis, J. Med. , 36 (1993) 70–80. 80. , Kontou, M. , Sec. D, 51 (1995) 458–472. 81. L. , Free-energies of hydration for organic-molecules from Monte Carlo Simulations, Persp. Drug Discov. Design, 3 (1995) 123–138.

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