Molecular similarity indicator

Klebe, G. (1998). Comparative Molecular Similarity Indices CoMSIA In 3D QSAR in Drug Design.., H. Kubinyi, G. Folkers, and Y.C. Martin (eds). Kluwer Academic Publishers, London, UK. 3 87. 

Klebe, G., Abraham, U., and Mietzner, T. Molecular similarity indices in a comparative analysis (CoMSlA) of drug molecules to correlate and predict their biological activity. /. Med. Chem. 1994, 37, 4130-4146. 

Parretti, M.F., Kroemer, R.T., Rothmann, ).H., and Richards, W.G. Alignment of molecules by the M onte C arlo optimization of molecular similarity indices./. Comput. Chem. 

Boehm, M., Stuerzebecher, J., and Klebe, G. Three-dimensional quantitative structure-activity relationship analyses using comparative molecular field analysis and comparative molecular similarity indices analysis to elucidate selectivity differences of inhibitors binding to trypsin, thrombin, and factor Xa. /. Med. Chem. 1999, 42, 458-477. 

CoMSIA Comparative molecular similarity indices analysis... 

Maggiora, G. M., Petke, J. D., and Mestres, J. (2002) A general analysis of field-based molecular similarity indices. J. Math. Chem. 31, 251-270. 

Quantum chemistry allows more or less reliable calculation of individual molecular properties (reliability very much depends on the approximations used). Thus, the results of quantum chemical calculations can be used for similarity studies directly. Researchers generally try to characterize the extent of molecular similarity with a real number, and therefore several scalar functions are defined as molecular similarity indices. 

Biosynthetic and biomimetic electrocyclic ring openings and ring closures have been comprehensively reviewed 67 New evidence for the similarity of the transition states of electrocyclic reactions and cationic [1, ]-proton shifts has been obtained by both generalized population analysis and quantum molecular similarity indices 68... 

Bringmann G, Rummey C (2003) 3D QSAR investigations on antimalarial naphthylisoqui-noline alkaloids by comparative molecular similarity indices analysis (CoMSIA), based on different alignment approaches. J Chem Inf Comput Sci 43(1) 304-316... 

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

Comparative Molecular Similarity Indices Analysis, among the grid-based QSAR techniques, implements the steric, electrostatic, hydrophobic, and hydrogen-bonding - similarity indices utilized in the molecular alignment program SEAL [Klebe et al., 1994a Klebe, 1998 Klebe and Abraham, 1999],... 

Good, A.C. (1995a). 3D Molecular Similarity Indices and their Application in QSAR Studies. In Molecular Similarity in Drug Design (Dean, P.M., ed.). Chapman Hall, London (UK), pp. 24-56. 

Klebe, G., Abraham, U. and Mietzner, T. (1994a). Molecular Similarity Indices in a Comparative Analysis (CoMSIA) of Drug Molecules to Correlate and Predict their Biological Activity. J.Med.Chem., 37,4130-4146. 

CoMSIA Comparative Molecular Similarity Indices Analysis... 

Desiraju GR, Gopalakrishnan B, Jetti RKR, Nagaraju A, Raveendra D, Sarma JARP, et al. Computer-aided design of selective COX-2 inhibitors Comparative molecular field analysis, comparative molecular similarity indices analyses, and docking studies of some 1,2-diarylimidazole derivatives. J Med Chem 2002 45 4847-57. 

Benigni R, Cotta-Ramusino M, Gallo G, Giorgi F, Giuliani A, Vari MR. Deriving a quantitative chirality measure from molecular similarity indices. / Med Chem 2000 43 3699-703. 

Labrie, P., Maddaford, S.P.. Fortin, S., Rakhit, S., Kotra, L.P., and Gaudreault, R.C. (2006) A comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) of anfhranilamide derivatives fhat are multidrug resistance modulators. Journal of Medicinal Chemistry, 49 (26), 7646-7660. 

Comparative Molecular Similarity Indices Analysis grid-based QSAR techniques > Comparative Molecular Surface Analysis grid-based QSAR techniques > Comparative Receptor Surface Analysis = CoRSA > Comparative Spectral Analysis spectra descriptors... 

Cotta Ramusino, M., Benigni, R., Passerini, L. and Giuliani, A. (2003) Looking for an unambiguous geometrical definition of organic series from 3-D molecular similarity indices./. Chem. Inf. Comput. Sci., 43, 248-254. 

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