Computational Technique 3D-Qspr Applied on Fbas By Using Comfa Technique
Keywords:
3D QSAR, CoMFA, Computational TechniqueAbstract
CoMFA (Comparative Molecular Field Analysis) is a 3D QSAR technique based on data from known active molecules. To apply CoMFA, all that is needed are the activities and the 3D structures of the molecules.3D-QSPR studies are certainly of great importance in different branches of chemistry. This technique leads to locate the close relationship between bulk properties of compounds and their molecular structure.
References
Cao D., Liang Y., Xu Q., Yun, Y., LI H.(2011). Toward better QSAR/QSPR modeling: simultaneous outlier detection and variable selection using distribution of model features. J. Comput-Aided Mol. Des,vol 25,pp.1-14
Puri S., Chickos J. S., Welsh W. J.(2002).Three-dimensional quantitative structure property relationship (3D-QSPR) models for prediction of thermodynamic properties of polychlorinated biphenyls (PCBs): Enthalpy of sublimation. J.Chem. Inf. Comput. Sci. Vol.42, pp.109-116.
Katritzky A. R., Fara D. C., Petrukhin R. O., Tatham D. B., Maran U., Lomaka A., Karelson M.(2002). The present utility and future potential for medicinal chemistry of QSAR/QSPR with whole molecule descriptors. Curr. Top. Med.Chem. Vol.2,pp.1333-1356.
Katritzky A. R., Maran U., Lobanov V. S., Karelson M.(2000).Structurally diverse quantitative structure-property relationship correlations of technologically relevant physical properties. J. Chem. Inf. Comput. Sci.Vol.40,pp.1-18.
Hussain M, Khan K.M., Ali S. A., Parveen R., Shim W. S.(2009). Symmetrically substituted 4,4'-bis-(1,3,5-triazinylamino)stilbene-2,2'-disulfonate derivaties as fluorescent brighteners.The Open Textile Journal, Vol.2,pp.53-58.
Hussain M, Khan K.M., Ali S. A., Parveen R., Shim W. S.(2009).Synthesis and properties of symmetrically substituted 4,4'-bis-(1,3,5-triazinyl)-diamino stilbene -2,2'-disulfonic acid derivatives as UV absorbing and fluorescent whitening agents. Fibers and Polymers. Vol.10,pp. 407-412.
Mahmood U., Rashid S., Ali S.I.,Parveen R.,Qasmi Z, Ambreen N., Khan K. M.,Perveen S. W.(2011). Voelter, 3D-QSPR method of computational technique applied on red reactive dyes by using CoMFA strategy, International Journal of Molecular Sciences, Vol.12, pp.8862-8877.

