A novel scheme for modeling 3D QSAR has been developed. A method involving multiple self-organizing neural network adjusted to be analyzed by the PLS (partial least squares) analysis was used to model 3D QSAR of the selected colchicinoids. The model obtained allows the identification of some structural determinants of the biological activity of compounds.

In this paper we are presenting a novel multivariate analysis method for large scale problems. Our scheme is based on a novel kernel orthonormalized partial least squares (PLS) variant for feature extraction, imposing sparsity constrains in the solution to improve scalability. The algorithm is tested on a benchmark of UCI data sets, and on the analysis of integrated short-time music features fo...

A method for the simultaneous spectrophotometric determination of nickel, cobalt and copper based on the formation of their complexes with 2-(2-Thiazolylazo)-p-Cresol (TAC) in micellar media of Triton X-100 is proposed. The absorbance spectra were recorded in the range of 500 to 800 nm. The linear concentration range for nickel, cobalt and copper in solution calibration sets were 0.05–1.80, 0.1...

Projection to latent structures or partial least squares (PLS) produces output-supervised decomposition on inputX, while principal component analysis (PCA) produces unsupervised decomposition of inputX. In this paper, the effect of outputYon theX-space decomposition in PLS is analyzed andgeometric properties of the PLS structure are revealed. Several PLS algorithms are compared in a geometric w...

The hyperspectral imaging technology is used to detect early-maturing pear’s effective acidity nondestructively, and effective prediction model is established. 145 pears’ hyperspectral images are obtained in the wavelength range of 400nm-1000nm. Total 145 pears are separated into the calibration set (77 samples) and prediction set (68 samples). Early-maturing pear’s effective acidity partial le...

Improving the ability to assess potential stroke deficit may aid the selection of patients most likely to benefit from acute stroke therapies. Methods based only on ‘at risk’ volumes or initial neurological condition do predict eventual outcome but not perfectly. Given the close relationship between anatomy and function in the brain, we propose the use of a modified version of partial least squ...

In this paper, we discuss new formulations of both redundancy analysis (RA) and partial least squares regression (PLS) which clearly show the connection between these two methods. These new formulations also show that RA and PLS regression are the two end points of a continuum approach that we propose to investigate. Moreover, it enjoys very interesting properties which highlight the rational o...

Antitubercular activity of 5-nitrofuran-2-yl Derivatives series were subjected to Quantitative Structure Activity Relationship (QSAR) Analysis with an effort to derive and understand a correlation between the biological activity as response variable and different molecular descriptors as independent variables. QSAR models are built using 40 molecular descriptor dataset. Different statistical re...