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QSPR/QSAR: State-of-Art, Weirdness, the Future

Molecules (Basel, Switzerland), 2020-03, Vol.25 (6), p.1292

2020

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Medicinal Chemistry and Computational Chemistry: Mutual Influence and Harmonization

Mini reviews in medicinal chemistry, 2020-01, Vol.20 (14), p.1320-1321

Toropova, Alla P.

2020

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Using the Correlation Intensity Index to Build a Model of Cardiotoxicity of Piperidine Derivatives

Molecules (Basel, Switzerland), 2023-09, Vol.28 (18), p.6587

2023

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The system of self-consistent models based on quasi-SMILES as a tool to predict the potential of nano-inhibitors of human lung carcinoma cell line A549 for different experimental conditions

Drug and chemical toxicology (New York, N.Y. 1978), 2024-05, Vol.ahead-of-print (ahead-of-print), p.1-8

2024

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In Silico Simulation of Impacts of Metal Nano-Oxides on Cell Viability in THP-1 Cells Based on the Correlation Weights of the Fragments of Molecular Structures and Codes of Experimental Conditions Represented by Means of Quasi-SMILES

International journal of molecular sciences, 2023-01, Vol.24 (3), p.2058

2023

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CORAL: Monte Carlo Method to Predict Endpoints for Medical Chemistry

Mini reviews in medicinal chemistry, 2018-02, Vol.18 (5), p.382-391

2018

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The System of Self-Consistent Models: The Case of Henry’s Law Constants

Molecules (Basel, Switzerland), 2023-10, Vol.28 (20), p.7231

2023

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Whether the Validation of the Predictive Potential of Toxicity Models is a Solved Task?

Current topics in medicinal chemistry, 2019-01, Vol.19 (29), p.2643-2657

2019

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Prediction of n-octanol–water partition coefficient of platinum (IV) complexes using correlation weights of fragments of local symmetry

Structural chemistry, 2023-08, Vol.34 (4), p.1517-1526

2023

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The system of self-consistent models for pesticide toxicity to Daphnia magna

Toxicology mechanisms and methods, 2023-05, Vol.ahead-of-print (ahead-of-print), p.1-6

2023

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Monte Carlo Models for Sub-Chronic Repeated-Dose Toxicity: Systemic and Organ-Specific Toxicity

International journal of molecular sciences, 2022-06, Vol.23 (12), p.6615

2022

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Cheminformatics and Machine Learning Approaches to Assess Aquatic Toxicity Profiles of Fullerene Derivatives

International journal of molecular sciences, 2023-09, Vol.24 (18), p.14160

2023

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A Nano-QSTR model to predict nano-cytotoxicity: an approach using human lung cells data

Particle and fibre toxicology, 2023-05, Vol.20 (1), p.21-21, Article 21

2023

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Application of the Monte Carlo Method for the Prediction of Behavior of Peptides

Current protein & peptide science, 2019-01, Vol.20 (12), p.1151-1157

2019

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CORAL: Building up QSAR models for the chromosome aberration test

Saudi journal of biological sciences, 2019-09, Vol.26 (6), p.1101-1106

2019

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Quantitative Structure–Activity Relationship Models for the Angiotensin-Converting Enzyme Inhibitory Activities of Short-Chain Peptides of Goat Milk Using Quasi-SMILES

Macromol, 2024-06, Vol.4 (2), p.387-400

2024

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Mutagenicity: QSAR - quasi-QSAR - nano-QSAR

Mini reviews in medicinal chemistry, 2015-01, Vol.15 (8), p.608-621

2015

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The Monte Carlo Method as a Tool to Build up Predictive QSPR/QSAR

Current computer-aided drug design, 2020-01, Vol.16 (3), p.197-206

2020

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The System of Self-Consistent Models: QSAR Analysis of Drug-Induced Liver Toxicity

Toxics (Basel), 2023-04, Vol.11 (5), p.419

2023

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Semi-Correlations for Building Up a Simulation of Eye Irritation

Toxics (Basel), 2023-12, Vol.11 (12), p.993

2023

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Development of Self-Consistency Models of Anticancer Activity of Nanoparticles under Different Experimental Conditions Using Quasi-SMILES Approach

Nanomaterials (Basel, Switzerland), 2023-06, Vol.13 (12), p.1852

2023

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QSPR and Nano-QSPR: Which One Is Common? The Case of Fullerenes Solubility

Inorganics, 2023-08, Vol.11 (8), p.344

2023

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SMILES-based QSAR virtual screening to identify potential therapeutics for COVID-19 by targeting 3CLpro and RdRp viral proteins

BMC chemistry, 2024-10, Vol.18 (1), p.191-20, Article 191

2024

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Interpretable SMILES-based QSAR Model of Inhibitory Activity of Sirtuins 1 and 2

Combinatorial chemistry & high throughput screening, 2021-01, Vol.24 (8), p.1217-1228

2021

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The index of ideality of correlation: A criterion of predictability of QSAR models for skin permeability?

The Science of the total environment, 2017-05, Vol.586, p.466-472

2017

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QSPR/QSAR: State-of-Art, Weirdness, the Future

Medicinal Chemistry and Computational Chemistry: Mutual Influence and Harmonization

Using the Correlation Intensity Index to Build a Model of Cardiotoxicity of Piperidine Derivatives

The system of self-consistent models based on quasi-SMILES as a tool to predict the potential of nano-inhibitors of human lung carcinoma cell line A549 for different experimental conditions

In Silico Simulation of Impacts of Metal Nano-Oxides on Cell Viability in THP-1 Cells Based on the Correlation Weights of the Fragments of Molecular Structures and Codes of Experimental Conditions Represented by Means of Quasi-SMILES

CORAL: Monte Carlo Method to Predict Endpoints for Medical Chemistry

The System of Self-Consistent Models: The Case of Henry’s Law Constants

Whether the Validation of the Predictive Potential of Toxicity Models is a Solved Task?

Prediction of n-octanol–water partition coefficient of platinum (IV) complexes using correlation weights of fragments of local symmetry

The system of self-consistent models for pesticide toxicity to Daphnia magna

Monte Carlo Models for Sub-Chronic Repeated-Dose Toxicity: Systemic and Organ-Specific Toxicity

Cheminformatics and Machine Learning Approaches to Assess Aquatic Toxicity Profiles of Fullerene Derivatives

A Nano-QSTR model to predict nano-cytotoxicity: an approach using human lung cells data

Application of the Monte Carlo Method for the Prediction of Behavior of Peptides

CORAL: Building up QSAR models for the chromosome aberration test

Quantitative Structure–Activity Relationship Models for the Angiotensin-Converting Enzyme Inhibitory Activities of Short-Chain Peptides of Goat Milk Using Quasi-SMILES

Mutagenicity: QSAR - quasi-QSAR - nano-QSAR

The Monte Carlo Method as a Tool to Build up Predictive QSPR/QSAR

The System of Self-Consistent Models: QSAR Analysis of Drug-Induced Liver Toxicity

Semi-Correlations for Building Up a Simulation of Eye Irritation

Development of Self-Consistency Models of Anticancer Activity of Nanoparticles under Different Experimental Conditions Using Quasi-SMILES Approach

QSPR and Nano-QSPR: Which One Is Common? The Case of Fullerenes Solubility

SMILES-based QSAR virtual screening to identify potential therapeutics for COVID-19 by targeting 3CLpro and RdRp viral proteins

Interpretable SMILES-based QSAR Model of Inhibitory Activity of Sirtuins 1 and 2

The index of ideality of correlation: A criterion of predictability of QSAR models for skin permeability?

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