Danuta Leszczynska

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For six random splits, one-variable models of rat toxicity (minus decimal logarithm of the 50% lethal dose [pLD50], oral exposure) have been calculated with CORAL software (http://www.insilico.eu/coral/). The total number of considered compounds is 689. New additional global attributes of the simplified molecular input line entry system (SMILES) have been(More)
Quantitative structure-activity relationships (QSAR) for prediction of binding affinities (pEC50, i.e., minus decimal logarithm of the 50% effective concentration) of 20 fullerene derivatives inhibitors of the HIV-1 PR (human immunodeficiency virus type 1 protease) have been developed by application of the optimal descriptors approach calculated with SMILES(More)
Quantitative structure-property/activity relationships (QSPRs/QSARs) are a tool (in silico) to rapidly predict various endpoints in general, and drug toxicity in particular. However, this dynamic evolution of experimental data (expansion of existing experimental data on drugs toxicity) leads to the problem of critical estimation of the data. The(More)
Components of the chiral vector of carbon nanotubes have been examined in role of structural descriptors. Two-variable models of water solubility and octanol water partition coefficient calculated with components of the chiral vectors have quite good statistical characteristics. These are in case of the water solubility: n=8, r(2)=0.99998, s=0.05338,(More)
Fullerenes are sparingly soluble in many solvents. The dependence of fullerene's solubility on molecular structure of the solvent must be understood in order to manage efficiently this class of compounds. To find such dependency ab initio quantum-chemical calculations in combination with quantitative struc-ture–property relationship (QSPR) tool were used to(More)
The rate constants (K(OH)) of reactions between 78 organic aromatic pollutants and hydroxyl radical were examined. Simplified molecular input line entry system was used as representation of the molecular structure of the pollutants. Quantitative structure-property relationships was developed using CORAL software (http://www.insilico.eu/CORAL) for four(More)
Post silicon solar cell era involves light-absorbing dyes for dye-sensitized solar systems (DSSCs). Therefore, there is great interest in the design of competent organic dyes for DSSCs with high power conversion efficiency (PCE) to bypass some of the disadvantages of silicon-based solar cell technologies, such as high cost, heavy weight, limited silicon(More)
Reduction and oxidation (redox) reactions are widely used for removal of nitrocompounds from contaminated soil and water. Structures and redox properties for complexes of nitrocompounds, such as 2,4,6-trinitrotoluene (TNT), 2,4-dinitrotoluene (DNT), 2,4-dinitroanisole (DNAN), and 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO), with common inorganic ions(More)