Andrey A. Toropov

Mario Negri Institute for Pharmacological Research — Italy

Computer Science · Physical Sciences

46h-index9.6kcitations501works1.62yr avg
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Research Topics

Computational Drug Discovery Methods(391), Analytical Chemistry and Chromatography(80), Free Radicals and Antioxidants(79), Machine Learning in Materials Science(70), Chemical Thermodynamics and Molecular Structure(48)

Publications501 total

Simulation of the Impact of Pesticides on Pollinators Under Different Conditions Using Correlation Weighting of Quasi-SMILES Components Together with the Index of Ideality of Correlation (IIC)
Journal of Xenobiotics·2026Open Access
Simulation of Fish Acute Toxicity of Pharmaceuticals Using Simplified Molecular Input Line Entry System (SMILES) Notation as a Representation of Molecular Structure
International Journal of Molecular Sciences·2025Open Access
In silico prediction of pesticide residue retention times in foods and vegetables using the Monte Carlo technique
Food Research International·2025· 1 cited
Simulation peptide toxicity using the fragments of local symmetry in amino acid sequences
Biosystems·2025
New QSPR/QSAR Models for Organic and Inorganic Compounds: Similarity and Dissimilarity
Inorganics·2025· 1 citedOpen Access
On some strange model for the impact sensitivity of nitro compounds obtained with Monte Carlo method
Chemical Physics Letters·2025
In Silico Models of Biological Activities of Peptides Using the Coefficient of Conformism of a Correlative Prediction and the Las Vegas Algorithm
Macromol—A Journal of Macromolecular Research·2025· 2 citedOpen Access
Monte Carlo Simulation of Pesticide Toxicity for Rainbow Trout (Oncorhynchus mykiss) Using New Criteria of Predictive Potential
Journal of Xenobiotics·2025· 1 citedOpen Access
Using the Coefficient of Conformism of a Correlative Prediction in Simulation of Cardiotoxicity
Toxics·2025· 1 citedOpen Access
Construction of reliable QSPR models for predicting the impact sensitivity of nitroenergetic compounds using correlation weights of the fragments of molecular structures
Scientific Reports·2025· 3 citedOpen Access
Semi-Correlations for the Simulation of Dermal Toxicity
Toxics·2025Open Access
Online OCHEM multi-task model for solubility and lipophilicity prediction of platinum complexes
Journal of Inorganic Biochemistry·2025· 2 citedOpen Access
Las Vegas algorithm in the prediction of intrinsic solubility of drug-like compounds
Journal of Molecular Graphics and Modelling·2025· 3 cited
Monte Carlo Simulation of Aromatic Molecule Adsorption on Multi-Walled Carbon Nanotube Surfaces Using Coefficient of Conformism of a Correlative Prediction (CCCP)
C – Journal of Carbon Research·2025· 1 citedOpen Access
In Silico Simulation of Daphnia magna Immobilization Exposed to Mixtures of TiO2 Nanoparticles with Inorganic Compounds
Journal of Composites Science·2025· 1 citedOpen Access
Application of monomer structures and fragments of local symmetry for simulation of glass transition temperatures of polymers
SAR and QSAR in environmental research·2025· 2 citedOpen Access
Quasi-SMILES as a Tool for Simulation of Endpoints Related to Nanomaterials
2025· 1 citedOpen Access
Applications of Predictive Modeling for Fullerenes
Challenges and advances in computational chemistry and physics·2025
Chaos, gambling, simplicity: simulation of nanoparticle delivery efficiency to organs of mice
In Silico Research in Biomedicine·2025Open Access
On-line OCHEM Multi Task Model for Solubility and Lipophilicity Prediction of Platinum Complexes
2024· 1 citedOpen Access
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Frequent Co-authors

Alla P. Toropova(36), Emilio Benfenati(17), Jerzy Leszczyński(16), Danuta Leszczyńska(14), Giuseppina Gini(7), Aleksandar M. Veselinović(6), Jovana B. Veselinović(5), Bakhtiyor Rasulev(4), Tomasz Puzyn(3), Alessandra Roncaglioni(3), J.L.C.M. Dorne(3), Ivan Raška(2), Nikolaos Georgiadis(2), S.E. Martyanov(2), Edoardo Carnesecchi(2), Agnieszka Gajewicz(1), Xiaoke Hu(1), Thabitha P. Dasari(1), A. Michálková(1), Huey Min Hwang(1)