Comparative Molecular Field Analysis models

Asikainen A, Tarhanen J, Poso A, Pasanen M, Alhava E, Jnvonen RO. Predictive valne of comparative molecular field analysis modelling of naphthalene inhibition of human CYP2A6 and mouse CYP2A5 enzymes. Toxicol In Vitro 2003 17 449-55. 

Ortiz, A.R., Pastor, M., Palomer, A., Cruciani, G., Gago, F., and Wade, R.C. Reliability of comparative molecular field analysis models effects of data scaling and variable selection using a set of human synovial fluid phospholipase A2 inhibitors. /. Med. Chem. 1997, 40, 1136-1148. 

Greco, G., Novellino, E., Fiorini, I., Nacci, V., Campiani, G., Ciani, S.M., Garofalo, A., Bernas-coni, R and Mennini, T. (1994). A Comparative Molecular Field Analysis Model for 6-Arylpyr-rolo(2,l-d)(l,5)Benzothiazepines Binding Selectively to the Mitochondrial Benzodiazepine Receptor. J.Med.Chem., 37,4100-4108. 

Corelli F, Manetti F, Tafi A, Campiani G, Nacci V, Botta M. Diltiazem-like calcium entry blockers A hypothesis of the receptor-binding site based on a comparative molecular field analysis model. J Med Chem 1997 40 125-31. 

Nair, A.C., Jayatilleke, P., Wang, X., Miertus, S. and Welsh, W.J. (2002) Computational studies on tetrahydropyrimidine-2-one HIV-1 protease inhibitors improving three-dimensional quantitative structure-activity relationship comparative molecular field analysis models by inclusion of calculated inhibitor- and receptor-based properties. /. Med. Chem., 45, 973—983. 

A widely used 3-D QSAR method that makes use of PLS is comparative molecular field analysis (CoMFA), in which a probe atom is used to calculate the steric and electronic fields at numerous points in a 3D lattice within which the molecules have been aligned. Poso et al. [56] used the technique to model the binding of coumarins to cytochrome P450 2A5, with similar results to those obtained by Bravi and Wikel [55]. Shi et al. [57] used it to model the estrogen receptor binding of a large diverse set of compounds, and Cavalli et al. [58] used it to develop a pharmacophore for hERG potassium... 

Swaan PW, Szoka FC, Jr. and Oie S. Molecular modeling of the intestinal bile acid carrier a comparative molecular field analysis study. J Comput Aided Mol Des 1997 11 581-8. 

To refine this model qualitatively, the binding of several of these compounds was subjected to a CoMFA (Comparative Molecular Field Analysis) [39], This program examines electrostatic and steric parameters... 

No new calculations were specifically devoted to this heterocylic system since CHEC-II(1996) <1996CHEC-II(8)249>. However, modeling of bioactive compounds containing this heterocycle have been published as exemplified by the the use of the highly potent dopamine D4 receptor ligand FAUCI 13 as template for comparative molecular field analysis (CoMFA) of dopamine D4 receptor antagonists <2001JME1151 >. 

I. and Andricopulo, A.D. (2007) 3D QSAR comparative molecular field analysis on nonsteroidal farnesoid X receptor activators. Journal of Molecular Graphics Modelling, 25, 921-927. 

Dick Cramer provided insight and inspirahon that led to my interest in 3D QSAR methodology ]40] and was the impetus (the precursor of CoMFA was a lattice model [41] developed by Cramer and Milne at SKF) behind the development of CoMFA (Comparative Molecular Field Analysis) by Tripos [42], The success of CoMFA in... 

Another class of 3D descriptors is molecular interaction field (MIF) descriptors, with its well-known example of Comparative Molecular Field Analysis (204,205) (CoMFA). In CoMFA, the steric and electrostatic fields are calculated for each molecule by interaction with a probe atom at a series of grid points surrounding the aligned molecules in 3D space. These interaction energy fields are correlated with the property of interest. The 3D nature of the CoMFA technique provides a convenient tool for visualization of the significant features of the resulting models. 

Recanatini, M. and Cavalli, A. (1998) Comparative molecular field analysis of non-steroidal aromatase inhibitors an extended model for two different structural classes. Bioorg. Med. Chem. 6, 377-388. 

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