CoMFA comparative molecular field analysi

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... 

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... 

CoMFA Comparative molecular field analysis dba Dibenzylideneacetone... 

CoMFA comparative molecular field analysis, CoMSIA comparative molecular similarity indices analysis... 

Three-dimensional molecular modeling + CoMFA (Comparative Molecular Field Analysis) descriptors, CoMSIA (Comparative Molecular Shape Indices Analysis) indces, GRIND (GRind INDependent) descriptors etc. 

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. 

A study employing a combined QSAR-CoMFA (comparative molecular field analysis) used observed [ H]diazepam pICso values, calculated HOMO and LUMO energies and total dipole moments hydrophobic, steric, and field/inductive substituent effects were also considered (116). Equation 5.13 was derived for a set of 30 compounds that varied only in substitution at the Cl, C2, and N1 positions (the latter varied only between H and CH3). 

CoMFA = Comparative Molecular Field Analysis grid-based QSAR techniques... 

CoMFA (Comparative Molecular Field Analysis) and CoMSIA (Comparative Molecular Similarity Indices Analysis) not only derive a mathematical equation but also generate a contour map (e.g., steric or electrostatic fields) that should or should not be occupied by new compounds with optimized characteristics (Fig. 34.6). 

Statistical characteristics of CMF models obtained for these data sets were compared with the same characteristics built for corresponding data sets using the common 3D-QSAR methods, CoMFA (Comparative Molecular Fields Analysis) [18] and CoMSIA (Comparative Molecular Similarity Index Analysis) [24], based on the use of molecular fields. Data on CoMFA and CoMSIA models were taken from Ref. [25]. 

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