The selection of the most relevant variable is a frequent problem in the analysis of chemical data, especially now considering the large amounts of data created by the increased computer power and analytical resolution. A novel procedure for variable selection based on multiregression (MR) analysis is developed and applied to the quantitative structure-property relationship (QSPR) modeling of g...

mammography has been recognized as the best method of screening for breast cancer, for a long time. although the sensitivity of mammography is acceptable, it has limited specificity and a radiologist should be aware of limitations and pitfalls. there are different positive findings in mammography which are descriptors of breast disease including benign lesions or breast cancer. in this talk i w...

In this paper, the quantitative structure activity-relationship (QSAR) of the CCR2b receptor inhibitors was scrutinized. Firstly, the molecular descriptors were calculated using the Dragon package. Then, the stepwise multiple linear regressions (SW-MLR) and the genetic algorithm multiple linear regressions (GA-MLR) variable selection methods were subsequently employed to select and implement th...

Standard ab initio and density functional calculations are carried out to determine the structure, stability, and reactivity of B(12)N(12) clusters with hydrogen doping. To lend additional support, conceptual DFT-based reactivity descriptors and the associated electronic structure principles are also used. Related cage aromaticity of this B(12)N(12) and nH(2)@B(12)N(12) are analyzed through the...

We study the structure and energetics of AuN clusters by means of parameterfree density-functional calculations (N ≤ 8), jellium calculations (N ≤ 60), embeddedatom calculations (N ≤ 150), and parameterized density-functional calculations (N ≤ 40) in combination with different methods for determining the structure of the lowest total energy. By comparing the results from the different approache...

Quantitative structure-property relationship (QSPR) models for the flash points of 758 organic compounds are developed using geometrical, topological, quantum mechanical and electronic descriptors calculated by CODESSA PRO software. Multilinear regression models link the structures to their reported flash point values. We also report a nonlinear model based on an artificial neural network. The ...

The problem of medical teleconsultations with intelligent computer system rather than with a human expert is analyzed. System for content-based retrieval of images is described and presented as a use case of telemedical tool. Selected features, crucial for retrieval quality, are introduced including: synthesis of parametric images, regions of interest detection and extraction, definition of con...

The structure anti-influenza activity relationships of thiobenzamide and quinolizidine derivatives, being influenza fusion inhibitors, have been investigated using the electronic-topological method (ETM) and artificial neural network (ANN) method. Molecular fragments specific for active compounds and breaks of activity were calculated for influenza fusion inhibitors by applying the ETM. QSAR de...

We have established two classification rules that statistically accurate allow to separate carcinogenically active chemical compounds from inactive chemical compounds. The electronic and information properties of molecules are used as molecular descriptors. The threshold values of descriptors that characterize and determine the presence or absence of carcinogenic properties of chemical compound...