Publications by authors named "AA Toropov"

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In silico prediction of pesticide residue retention times in foods and vegetables using the Monte Carlo technique.
Shahram Lotfi, Shahin Ahmadi, Ali Azimi, Alla P Toropova, Andrey A Toropov

Food Res Int· December 2025

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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

Biosystems· October 2025

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Simulation of Fish Acute Toxicity of Pharmaceuticals Using Simplified Molecular Input Line Entry System (SMILES) Notation as a Representation of Molecular Structure.
Alla P Toropova, Andrey A Toropov, Erika Colombo, Edoardo Luca Viganò, Anna Lombardo

Int J Mol Sci· September 2025

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Online OCHEM multi-task model for solubility and lipophilicity prediction of platinum complexes.
Nesma Mousa, Hristo P Varbanov, Vidya Kaipanchery, Elisabetta Gabano, Mauro Ravera, Andrey A Toropov

J Inorg Biochem· August 2025

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Las Vegas algorithm in the prediction of intrinsic solubility of drug-like compounds.
Aleksandar M Veselinović, Alla P Toropova, Andrey A Toropov, Alessandra Roncaglioni, Emilio Benfenati

J Mol Graph Model· June 2025

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Monte Carlo Simulation of Pesticide Toxicity for Rainbow Trout () Using New Criteria of Predictive Potential.
Alla P Toropova, Andrey A Toropov, Emilio Benfenati

J Xenobiot· June 2025

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Construction of reliable QSPR models for predicting the impact sensitivity of nitroenergetic compounds using correlation weights of the fragments of molecular structures.
Shahram Lotfi, Shahin Ahmadi, Alla P Toropova, Andrey A Toropov

Sci Rep· April 2025

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Using the Coefficient of Conformism of a Correlative Prediction in Simulation of Cardiotoxicity.
Alla P Toropova, Andrey A Toropov, Alessandra Roncaglioni, Emilio Benfenati

Toxics· April 2025

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Semi-Correlations for the Simulation of Dermal Toxicity.
Andrey A Toropov, Alla P Toropova, Alessandra Roncaglioni, Emilio Benfenati

Toxics· March 2025

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Application of monomer structures and fragments of local symmetry for simulation of glass transition temperatures of polymers.
A P Toropova, A A Toropov, V O Kudyshkin, D Leszczynska, J Leszczynski

SAR QSAR Environ Res· January 2025

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Simulation of the Long-Term Toxicity Towards Bobwhite Quail () by the Monte Carlo Method.
Nadia Iovine, Alla P Toropova, Andrey A Toropov, Alessandra Roncaglioni, Emilio Benfenati

J Xenobiot· December 2024

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SMILES-based QSAR virtual screening to identify potential therapeutics for COVID-19 by targeting 3CL and RdRp viral proteins.
Faezeh Bazzi-Allahri, Fereshteh Shiri, Shahin Ahmadi, Alla P Toropova, Andrey A Toropov

BMC Chem· October 2024

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Does the accounting of the local symmetry fragments in quasi-SMILES improve the predictive potential of the QSAR models of toxicity toward tadpoles?
Alla P Toropova, Andrey A Toropov, Alessandra Roncaglioni, Emilio Benfenati

Toxicol Mech Methods· September 2024

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The coefficient of conformism of a correlative prediction (CCCP): Building up reliable nano-QSPRs/QSARs for endpoints of nanoparticles in different experimental conditions encoded via quasi-SMILES.
Alla P Toropova, Andrey A Toropov

Sci Total Environ· June 2024

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Models for the No-Observed-Effect Concentration (NOEC) and Maximal Half-Effective Concentration (EC50).
Nadia Iovine, Alla P Toropova, Andrey A Toropov, Alessandra Roncaglioni, Emilio Benfenati

Toxics· June 2024

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Direct observation of split-mode exciton-polaritons in a single MoS nanotube.
A I Galimov, D R Kazanov, A V Poshakinskiy, M V Rakhlin, I A Eliseyev, A A Toropov

Nanoscale Horiz· May 2024

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Semi-Correlations for Building Up a Simulation of Eye Irritation.
Andrey A Toropov, Alla P Toropova, Alessandra Roncaglioni, Emilio Benfenati

Toxics· December 2023

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Using the local symmetry in amino acids sequences of polypeptides to improve the predictive potential of models of their inhibitor activity.
Alla P Toropova, Andrey A Toropov

Amino Acids· October 2023

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In silico prediction of the mutagenicity of nitroaromatic compounds using correlation weights of fragments of local symmetry.
Andrey A Toropov, Alla P Toropova, Alessandra Roncaglioni, Emilio Benfenati

Mutat Res Genet Toxicol Environ Mutagen· October 2023

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The System of Self-Consistent Models: The Case of Henry's Law Constants.
Andrey A Toropov, Alla P Toropova, Alessandra Roncaglioni, Emilio Benfenati, Danuta Leszczynska

Molecules· October 2023

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The enhancement scheme for the predictive ability of QSAR: A case of mutagenicity.
Alla P Toropova, Andrey A Toropov, Alessandra Roncaglioni, Emilio Benfenati

Toxicol In Vitro· September 2023

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Cheminformatics and Machine Learning Approaches to Assess Aquatic Toxicity Profiles of Fullerene Derivatives.
Natalja Fjodorova, Marjana Novič, Katja Venko, Bakhtiyor Rasulev, Melek Türker Saçan, Alla P Toropova, Andrey A Toropov

Int J Mol Sci· September 2023

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Using the Correlation Intensity Index to Build a Model of Cardiotoxicity of Piperidine Derivatives.
Alla P Toropova, Andrey A Toropov, Alessandra Roncaglioni, Emilio Benfenati

Molecules· September 2023

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Development of Self-Consistency Models of Anticancer Activity of Nanoparticles under Different Experimental Conditions Using Quasi-SMILES Approach.
Andrey A Toropov, Alla P Toropova, Danuta Leszczynska, Jerzy Leszczynski

Nanomaterials (Basel)· June 2023

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The validation of predictive potential via the system of self-consistent models: the simulation of blood-brain barrier permeation of organic compounds.
Alla P Toropova, Andrey A Toropov, Alessandra Roncaglioni, Emilio Benfenati, Danuta Leszczynska

J Mol Model· June 2023

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