Linear discriminant analysis structure

This approach did not seem to be as satisfactory for those sulfamates having heteroatom substituents (hetero-sulfamates). Spillane suggested that the various electronic effects of the hetero-atoms probably introduce an additional variable that is apparently absent, or constant, for the carbosulfamates. Because molecular connectivity correlates structure with molecular volume and electronic effects, Spillane included molecular connectivity, (computed for the entire molecule, RNHSOO to the four variables, x, y, z, and V, and applied the statistical technique of linear-discrimination analysis to 33 heterosulfamates (10 sweet, 23 not sweet). A correlation of >80% was obtained for the x, z, x subset 5 of the 33... 

S.J. Dixon and R.G. Brereton, Comparison of performance of five common classifiers represented as boundary methods Euclidean distance to centroids, linear discriminant analysis, quadratic discriminant analysis, learning vector quantization and support vector machines, as dependent on data structure, Chemom. Intell. Lab. Syst, 95, 1-17 (2009). 

In addition, traditional quantitative structure-activity relationship (QSAR) models were reported. Gozalbes et al. attempted to predict the blood-brain barrier permeabilities of four arylacetamides using linear discriminant analysis [65], while Medina-Franco et al. discriminated between active and inactive BCG compounds using two-dimensional (2D) and three-dimensional (3D) structural-similarity methods [66]. 

The GOR method phrases a very similar approach in an information theoretic framework, computing not only preferences for individual residues but aiming at the delineation of preferences for short stretches of amino acids. Since the given data set will generally not supply sufficient data for estimation of the log-odds for every k-tuple certain approximations have to made [23]. At the same time it has become clear that even this approach is unlikely to give perfect predictions because, in known crystal structures, one and the same 5-mer of residues will be found in different secondary structures [24]. Other approaches like the one due to Solovyev and Salamov [25] assemble different characteristics for a short stretch (singlet and doublet secondary structure preferences, hydrophobic moment) of amino acids and apply linear discriminant analysis in order to derive a predictor for the secondary structure of a region. 

CH2-CH2-N-CH2-CH2 (179), and linear discriminant analysis with topological descriptors (180). In 1997 the first 3D-QSAR (quantitative structure-activity relationships) analysis of phenothiazines and related drugs known to be P-gp inhibitors was described... 

The indicator of choice is structurally similar to the aryl amines, but has an intense colour with an absorption maximum at 460 nm. This band is far enough into the visible region of the spectrum such that there is no spectroscopic interference from the analytes. The affinity of the dye has been assessed, by dissolving the polymer and dye in a solution of acetonitrile. The dye absorbs into the MIP, resulting in a colourless supernatant, and the normally white polymer turns yellow. Upon the addition of the aryl amines, the bound dye is displaced back into the solution and the polymer returns to its original white colour. Linear discriminate analysis (LDA) can be used to give a two-dimensional plot that clearly shows binding patterns specific to particular amine analytes. ... 

Resistance Reversal Agents Using Structure-Based Descriptors and Linear Discriminant Analysis. 

Linear or nonlinear multiple regression analysis is used as a statistical tool to derive quantitative models, to check the significance of these models and of each individual term in the regression equation. Other statistical methods, such as discriminant analysis, principal component analysis (PCA), or partial least squares (PLS) analysis (see Partial Least Squares Projections to Latent Structures (PLS) in Chemistry) are alternatives to regression analysis (see Che mo me tries Multivariate View on Chemical Problems)Newer approaches compare the similarity of molecules with respect to different physicochemical or other properties with their biological activities. 

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