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3. Atomic partial charges are calculated and (several) low energy conformations are
generated.
5. A sufficiently large box is positioned around the molecules and a grid distance is
defined.
9. Predictions for the test set (the compounds not included in the analysis) and for
other compounds can be made, either by a qualitative inspection of these
contour maps or, in a quantitative manner, by calculating the fields of these
molecules and by inserting the grid values into the PLS model.
Summary of the alignment procedure used for sulfotransferase substrates in CoMFA. Vyas
Sharma, Michael W. Duffel, 2005
On a rectangular bounding grid measure interaction energies
of each ligand with probe atoms placed successively at each
grid point
The color coding's indicate
regions where
electronegative
substituents enhance
(blue) or reduce (red) the
binding affinity.
• http://www.cmbi.ru.nl/edu/bioinf4/comfa-Prac/comfa.shtml
• Comparative Molecular Field Analysis (CoMFA), Hugo Kubinyi, BASF
AG, D-67056 Ludwigshafen, Germany
• Vyas Sharma, Michael W. Duffel, A Comparative Molecular Field
Analysis‐Based Approach to Prediction of Sulfotransferase Catalytic
Specificity, Methods in Enzymology,2005
• http://tripos.com/index.php?family=modules,SimplePage,,,&page=Q
SAR_CoMFA
• http://bioptrain.org/uploads/3/33/Comfa_ASAPseminar.pdf
Thank you