Comparative Molecular Field Analysis fields comparison

Kroemer, R.T., Hecht, P. and Liedl, K.R. (1996). Different Electrostatic Descriptors in Comparative Molecular Field Analysis A Comparison of Molecular Electrostatic and Coulomb Potentials. J. Comput. Chem., 17,1296-1308. 

Xing, L., Welsh, W.J., Tong, W., Perkins, R., and Sheehan, D.M., Comparison of estrogen receptor alpha and beta subtypes based on comparative molecular field analysis (CoMFA), SAR QSAR Environ, Res., 10, 215-237, 1999. 

Kim, K.H. (1995b). Comparison of Classical QSAR and Comparative Molecular Field Analysis Toward Lateral Validations. In Classical and Three-Dimensional QSAR in Agrochemistry (Hansch, C. and Fujita, T, eds.), American Chemical Society, Washington (DC), pp. 302-317. 

Oprea, T.I., Ciubotariu, D., Sulea, T. and Simon, Z. (1993). Comparison of the Minimal Steric Difference (MTD) and Comparative Molecular Field Analysis (CoMFA) Methods for Analysis of Binding of Steroids to Carrier Proteins. Quant.Struct.-Act.Relat., 12,21-26. 

Woolfrey, J.R., Avery, M.A. and Doweyko, A.M. (1998) Comparison of 3D quantitative structure-activity relationship methods analysis of the in vitro antimalarial activity of 154 artemisinin analogues by hypothetical active-site lattice and comparative molecular field analysis./. Comput. Aid. Mol. Des., 12, 165-181. 

A variety of QSAR models have also been investigated. Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) [91, 92] models have been used for the substrate-based and keto acid inhibitors (represented by compounds 27 and 30). Molecular overlays were initially developed for each class, and by comparison of activity data with these overlays, a model can be developed to take into account both steric and electrostatic fields around the inhibitors this is illustrated in Fig. 5 [91]. 

Oprea TI, Ciubotariu D, Sulea T, Simon Z. Comparison of the minimal steric difference (MTD) and comparative molecular field analysis (CoMFA) methods for analysis of binding of steroids to carrier proteins. Quant Struct-Act Relat 1993 12 21-26. 

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. 

Moro S, van Rhee AM, Sanders LH, Jacobson KA. Flavonoid derivatives as adenosine receptor antagonists a comparison of the hypothetical receptor binding site based on a comparative molecular field analysis model. J Med Chem 1998 41(l) 46-52. 

Comparison of the Minimal Stcric Difference (MTD) and Comparative Molecular Field Analysis (CoMF A) Methods for Analysis of Binding of Steroids to Carrier Proteins. 

Spherical harmonics provide a parameterization of three-dimensional shape which is especially useful for protein structure description (4). Overlap volume comparisons are the basis for the Molecular Shape Analysis (MSA) method of Hopfinger (5,6). TTiis technique has been extended to include a quantification of the steric and electrostatic fields surrounding a molecule (7). A further refinement of field analysis, which merges statistical and molecular modeling techniques, is the COMparative Molecular Field Analysis method (COMFA) of Cramer (8). These latter approaches seek to encode information about more than just steric bulk or form. They express multivariate information about the structure, so they might be considered multidimensional shape descriptors. 

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