Comparative receptor surface analysis

Ivanciuc O, Ivanciuc T, Cabrol-Bass D. Comparative receptor surface analysis (CoRSA) model for calcium channel antagonists. SAR QSAR Environ Res 2001 12 93-111. 

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... 

Hirashima, A., Kuwano, E. and Eto, M. (2003) Comparative receptor surface analysis of octopaminergic antagonists for the locust neuronal octopamine receptor. Comp. Biol. Chem., 27, 531-540. 

Ivanciuc, O., Ivanciuc, T. and Cabrol-Bass, D. (2000b) 3D quantitative structure-activity relationships with CoRSA. Comparative receptor surface analysis. Application to calcium channel agonists. Analusis, 28, 637—642. 

Molecular Moment Analysis, Comparative Receptor Surface Analysis, and topological feature maps. 

Further additions to the 3D-QSAR arsenal include comparative molecular similarity indices analysis (CoMSIA) [15], 4D-QSAR [16], COMPASS [17], receptor surface models [18], the pseudoreceptor approach [19], ComPharm [20], and comparative molecular surface analysis (CoMSA) [21], 3-D-invariant, alignment-free descriptor systems such as comparative molecular moment analysis (CoMMA) [22], EVA [23], WHIM [24], and ALMOND [25], have also become available. A survey of the 3D-QSAR literature reveals 1154 entries in the Chemical Abstracts Plus database of these, 79% are journal publications, 19% are conference proceedings, and four are patents related to, or using, 3D-QSAR models. As the number of potential targets amenable to drug discovery is increasing exponentially, it is likely that 3D-QSAR models and methodologies will continue to be developed in the next decade. 

Hahn M, Rogers D (1998) Receptor surface models. In Kubinyi H, Folkers G, Martin YC (eds) 3D QSAR in drug design, vol. 3 Recent Advances. Kluwer, Dordrecht, pp 117-133 Haji-Momenian S, Rieger JM, Macdonald TL, Brown ML (2003) Comparative molecular field analysis and QSAR on substrate binding to cytochrome P450 2D6. Bioorg Med Chem 11 5545-5554... 

Nevertheless, the potential for autoimmune disease would clearly exist if one considers the polyspecificity of immune recognition molecules such as B cell receptors, antibodies, T cell receptors and MHC molecules. Further, the polyspecificity of immune receptors is also able to transcend the biochemically defined classes of biomolecules. For instance, the monoclonal antibody SYA/J6 has been demonstrated to have a dual specificity, binding a specific carbohydrate or a specific peptide with comparable affinity.68 Detailed analysis of the interatomic interactions between the antibody combining site and either the carbohydrate or the peptide antigens demonstrated that functional mimicry is possible without exact structural mimicry. This example underlines the case that it is not possible to predict with certainty whether the molecular surfaces of all potentially cross-reactive epitopes, whether of foreign or self molecules, will, or will not, be able to bind to a specific antibody. 

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