Comparative molecular surface analysis CoMSA

Polanski J, Gieleciak R, Bak A (2002) The comparative molecular surface analysis (COMSA) - a nongrid 3D QSAR method by a coupled neural network and PLS system Predicting pKa values for benzoic and alkanoic acids. J Chem Inf Comput Sci 42 184-191... 

The Comparative Molecular Surface Analysis (CoMSA) is a 3D-QSAR approach that makes use of the topological feature maps combined with PLS method to quantitatively predict... 

Polanski, J. and Gieleciak, R. (2003) The comparative molecular surface analysis (CoMSA) withmodified uniformative variable elimination-PLS (UVE-PLS) method application to the steroids binding the aromatase enzyme. J. Chem. Inf. Comput. Sci., 43, 656—666. 

Polanski, J. and Walczak, B. (2000) The comparative molecular surface analysis (COMSA) a novel tool for molecular design. Computers Chem., 24, 615-625. 

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. 

COMSA = Comparative Molecular Surface Analysis topological feature maps... 

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