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 target to check the growth being made in CoMFA and different 3D QSAR methods because the booklet of the hugely winning 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 types and Molecular Dynamics Simulations, and Pharmacophore Modelling and Molecular Similarity, respectively. quantity three (Recent Advances) can be divided into 3 sections, particularly 3D QSAR method: CoMFA and similar techniques, Receptor versions and different 3D QSAR ways, and 3D QSAR functions. greater than seventy amazing scientists have contributed approximately 40 reports in their paintings and comparable study to those volumes that are of exceptional caliber and timeliness. those works current an updated insurance of the most recent advancements in all fields of 3D QSAR.

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Comparative molecular field analysis (CoMFA): 1. Effect of shape on binding of steroids to carrier proteins, J. Am. Chem. , 110 (1988) 5959–5967. 76. H. substituted imidazoles, and 1-melhyl-2-substituted-imidazoles from 3D structures using a comparative molecular field analysis (CoMFA) approach, J. Med. , 34 (1991) 2056–2060. 77. , Comparison of classical and 3D QSAR, In K u b i n y i , H. ) 3D QSAR in drug design: Theory methods and applications, ESCOM, Leiden, The Netherlands, 1993, pp. 619–642.

Med. , 36 (1993) 2390–2403. L. , Three-dimensional quantitative structure–activity relationship of human immunodeficiency virus (I) protease inhibitors: 2. Predictive power using limited exploration of alternative binding modes, J. Med. , 37 (1994) 2206–2215. , Fittkau, S. , CoMFA investigation on two series of artificial peplide inhibitors of the serine protease thermitase. Int. J. , 46 (1995) 73–78. , Ettmayer, P. , 3D-quantitative structure-activity relationships of human immunodeficiency virus type-1 protease inhibitors: Comparative molecular field analysis of 2-heterosubstilutt'd statine derivatives — implications for the design of novel inhibitors, J.

54. , Lico, I. , unpublished observations. 55. H. , Evaluation of electrostatic and steric descriptors of 3D-QSAR: The H+ and CH3 probes using comparative molecular field analysis (CoMFA) and the modified partial least squares method, In Silipo, C. and Vittoria, A. ) QSAR: Rational approaches to the design of bioactive compounds, Elsevier Science Publishers, Amsterdam, The Netherlands, 1991, pp. 151–54. 56. , Abraham, M. , Solubility pro- perties in biological media: 9. , J. Pharm. , 76 (1987) 14–17.

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