Predicting water solubility and octanol water partition coefficient for carbon nanotubes based on the chiral vector. - Andrey A. Toropov; Danuta Leszczynska; Jerzy Leszczynski (Comput. Biol. Chem., 2007)

SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1 PR inhibitors by means of balance of correlations. - Andrey A. Toropov; Alla P. Toropova; Emilio Benfenati; Danuta Leszczynska; Jerzy Leszczynski (J. Comput. Chem., 2010)

CORAL: Quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats. - Alla P. Toropova; Andrey A. Toropov; Emilio Benfenati; Giuseppina C. Gini; Danuta Leszczynska; Jerzy Leszczynski (J. Comput. Chem., 2011)

Coral: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical. - Andrey A. Toropov; Alla P. Toropova; Bakhtiyor F. Rasulev; Emilio Benfenati; Giuseppina C. Gini; Danuta Leszczynska; Jerzy Leszczynski (J. Comput. Chem., 2012)

Comprehension of drug toxicity: Software and databases. - Andrey A. Toropov; Alla P. Toropova; Ivan Raska Jr.; Danuta Leszczynska; Jerzy Leszczynski (Comput. Biol. Medicine, 2014)

Are the reduction and oxidation properties of nitrocompounds dissolved in water different from those produced when adsorbed on a silica surface? A DFT M05-2X computational study. - Liudmyla K. Sviatenko; Olexandr Isayev; Leonid Gorb; Frances C. Hill; Danuta Leszczynska; Jerzy Leszczynski (J. Comput. Chem., 2015)

Structure and electrochemical properties for complexes of nitrocompounds with inorganic ions: A theoretical approach. - Liudmyla K. Sviatenko; Leonid Gorb; Frances C. Hill; Danuta Leszczynska; Jerzy Leszczynski (J. Comput. Chem., 2016)

Power Conversion Efficiency of Arylamine Organic Dyes for Dye-Sensitized Solar Cells (DSSCs) Explicit to Cobalt Electrolyte: Understanding the Structural Attributes Using a Direct QSPR Approach. - Supratik Kar; Juganta K. Roy; Danuta Leszczynska; Jerzy Leszczynski (Comput., 2017)

Prediction of antimicrobial activity of large pool of peptides using quasi-SMILES. - Alla P. Toropova; Andrey A. Toropov; Emilio Benfenati; Danuta Leszczynska; Jerzy Leszczynski (Biosyst., 2018)

"Ideal correlations" for biological activity of peptides. - Andrey A. Toropov; Alla P. Toropova; Danuta Leszczynska; Jerzy Leszczynski (Biosyst., 2019)

Application of quasi-SMILES to the model of gold-nanoparticles uptake in A549 cells. - Alla P. Toropova; Andrey A. Toropov; Danuta Leszczynska; Jerzy Leszczynski (Comput. Biol. Medicine, 2021)

Simulation peptide toxicity using the fragments of local symmetry in amino acid sequences. - Andrey A. Toropov; Alla P. Toropova; Valentin O. Kudyshkin; Emilio Benfenati; Danuta Leszczynska; Jerzy Leszczynski (Biosyst., 2025)