Three-dimensional QSAR

Waller, C.L., Oprea, T.I., Giolitti, A., and Marshall, G.R. Three-dimensional QSAR of human immunodeficiency vims (1) protease inhibitors. 

Afzelius et al. (26) reported a study that describes the generation of a three-dimensional QSAR model for 25 competitive CYP2C9 inhibitors in the training set and 8 inhibitors in the test set. The GRID interaction fields using the DRY and OH probe were used as descriptors. The resulting predictive model... 

Lesigiarska, I., Pajeva, I., and Yanev, S. (2002) Quantitative structure-activity relationship (QSAR) and three-dimensional QSAR analysis of a series of xanthates as inhibitors and inactivators of cytochrome P450 2B1. Xenobiotica 32, 1063-1077. 

The third variant, the most recent one, was born from the recognition of the importance of the three-dimensional structure of drugs (Cohen, 1985), and has evolved to three-dimensional QSAR (3D-QSAR). Comparative molecular field analysis (CoMFA) is to date the most sophisticated tool in 3D-QSAR (Cramer et al., 1988 Gaillard et al., 1994). 

C. Hansch, T. Fujita (Eds.), Classical and Three-Dimensional QSAR in Agrochemistry, ACS Symp. Ser. 606, Washington, DC, 1995. 

Many different approaches to QSAR have been developed since Hansch s seminal work. These include both 2D (two-dimensional) and 3D (three-dimensional) QSAR methods. Most of the 2D QSAR methods employ graph theoretic indices to characterize molecular structures, which have been extensively studied by Radio, Kier and Hall. Similarly, ADAPT system employs topo-... 

The SYBYL molecular modeling package is known for having the comparative molecular field analysis method for finding three-dimensional QSAR. 2 CJACS hits for CoMFA (Comparative Molecular Field Analysis) are plotted in Figure 20. CoMFA was mentioned in the CJACS database 9% as often as SYBYL, indicating that SYBYL is being used for many functions other than CoMFA. 

The seminal work of Corwin Hansch initiated the field of QSAR. Two-dimensional and three-dimensional QSAR methods (2-D QSAR and 3-D QSAR) have been widely applied to problems of biological interest. The latter approach has increased in popularity with the introduction of the comparative molecular field analysis (CoMFA) and commercial availability of similar methods. 

Doweyko, A.M. (1991). The Hypothetical Active Site Lattice-in Vitro and in Vivo Explorations Using a Three-Dimensional QSAR Technique. J.MathChem., 7,273-285. 

Horwell, D.C., Howson, W., Higginbottom, M., Naylor, D., Ratcliffe, G.S. and Williams, S. (1995). Quantitative Structure-Activity Relationships (QSARs) of N-Terminus Fragments of NKl Tachykinin Antagonists A Comparison of Classical QSARs and Three-Dimensional QSARs from Similarity Matrices. J.Med.Chem.,38, 4454-4462. 

A three-dimensional QSAR study on a number of dibenzyltin(lV) dichloride and diben-zyltin(lV)diisothiocyanate derivatives with N,S-donor ligands (Figure 4.4.21) has been reported by Roy et al, showing significant cytotoxic activities against human cancer cell lines, compared to analogous... 

Doweyko, A.M. (1991) The hypothetical active site lattice - in vitro and in vivo explorations using a three-dimensional QSAR technique. J. Math. Chem., 7, 273-285. 

Waller CL, Oprea TI, Giolitti A, Marshall GR. Three-dimensional QSAR of human immunodeficiency virus (I) protease inhibitors. 1. A CoMFA study employing experimentally-determined alignment rules. J Med Chem 1993 36 4152-4160. 

Kim KH. Comparison of classical QSAR and comparative molecular field analysis Toward lateral validations. In Hansch C, Fujita T, eds. Classical and Three-Dimensional QSAR In Agro-Chemistry, ACS Symposium series. Vol. 606. Washington, DC American Chemical Society, 1995 302-317. 

Three Dimensional QSAR Applications in Pharmacology and Toxicology, Jean Pierre Doucet and Annick Panaye, 2010... 

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