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List of works by Natalia Sizochenko

A DFT-based QSAR study on inhibition of human dihydrofolate reductase

scientific article published on 6 September 2016

A chemoinformatics approach for the characterization of hybrid nanomaterials: safer and efficient design perspective

scientific article published on 01 June 2019

A quantum chemical based toxicity study of estimated reduction potential and hydrophobicity in series of nitroaromatic compounds.

scientific article

Amino substituted nitrogen heterocycle ureas as kinase insert domain containing receptor (KDR) inhibitors: Performance of structure-activity relationship approaches

scientific article published in April 2015

Binding of Alkali Metal Ions with 1,3,5-Tri(phenyl)benzene and 1,3,5-Tri(naphthyl)benzene: The Effect of Phenyl and Naphthyl Ring Substitution on Cation-π Interactions Revealed by DFT Study

scientific article published on 25 October 2017

Catalytic abiotic synthesis of uracil from cysteine and urea: Theoretical studies

Causal inference methods to assist in mechanistic interpretation of classification nano-SAR models

article

Causation or only correlation? Application of causal inference graphs for evaluating causality in nano-QSAR models

scientific article

Chlorophenol sorption on multi-walled carbon nanotubes: DFT modeling and structure-property relationship analysis.

scientific article published on 24 January 2017

Combining Features of Metal Oxide Nanoparticles

scientific article published in January 2019

Drug-Nanoparticle Composites

scientific article published in January 2017

Efficacy of topological informational potentials for analysis of nonequivalent atoms in molecular graphs: the case of chiral fullerenes

Estimation of melting points of large set of persistent organic pollutants utilizing QSPR approach

scientific article published on 13 February 2016

Evaluating genotoxicity of metal oxide nanoparticles: Application of advanced supervised and unsupervised machine learning techniques

scientific article published on 30 September 2019

Evaluating the toxicity of TiO2-based nanoparticles to Chinese hamster ovary cells and Escherichia coli: a complementary experimental and computational approach

scientific article

From basic physics to mechanisms of toxicity: the "liquid drop" approach applied to develop predictive classification models for toxicity of metal oxide nanoparticles.

scientific article

Fullerene quinazolinone conjugates targeting Mycobacterium tuberculosis: a combined molecular docking, QSAR, and ONIOM approach

scholarly article by Ali Mirchi et al published 10 March 2018 in Structural Chemistry

Genotoxicity induced by metal oxide nanoparticles: a weight of evidence study and effect of particle surface and electronic properties

article

Homology Modeling and Molecular Dynamics-Driven Search for Natural Inhibitors That Universally Target Receptor-Binding Domain of Spike Glycoprotein in SARS-CoV-2 Variants

scientific article published on 28 October 2022

How the toxicity of nanomaterials towards different species could be simultaneously evaluated: a novel multi-nano-read-across approach.

scientific article published on 23 November 2017

How the “Liquid Drop” Approach Could Be Efficiently Applied for Quantitative Structure–Property Relationship Modeling of Nanofluids

article

How toxicity of nanomaterials towards different species could be simultaneously evaluated: Novel multi-nano-read-across approach

scholarly article published 2017

In vivo toxicity of nitroaromatics: A comprehensive quantitative structure-activity relationship study

scientific article

Introduction of simplex-informational descriptors for QSPR analysis of fullerene derivatives

Modeling of Glass Transition Temperatures for Polymeric Coating Materials: Application of QSPR Mixture-based Approach

scientific article published on 04 April 2019

Modeling of Interactions between the Zebrafish Hatching Enzyme ZHE1 and A Series of Metal Oxide Nanoparticles: Nano-QSAR and Causal Analysis of Inactivation Mechanisms

scientific article published on 16 October 2017

Multiple e-Pharmacophore modeling to identify a single molecule that could target both streptomycin and paromomycin binding sites for 30S ribosomal subunit inhibition.

scientific article published on 10 April 2018

N-arylnaphthylamines as inhibitors of human immunodeficiency virus integrase - lens epithelium-derived growth factor interactions: theoretical studies

scientific article published on 31 January 2020

Predicting Physical Properties of Nanofluids by Computational Modeling

article published in 2017

Predictive Modeling of Critical Temperatures in Superconducting Materials

scientific article published on 22 December 2020

QSPR modeling of optical rotation of amino acids using specific quantum chemical descriptors

scientific article published on 17 February 2018

Quantitative structure-property relationship model leading to virtual screening of fullerene derivatives: Exploring structural attributes critical for photoconversion efficiency of polymer solar cell acceptors

Reply to the comment on "Causation or only correlation? Application of causal inference graphs for evaluating causality in nano-QSAR models" by D. A. Tasi, J. Csontos, B. Nagy, Z. Kónya and G. Tasi, Nanoscale, 2018, 10, C8NR02377H

Review of Current and Emerging Approaches for Quantitative Nanostructure-Activity Relationship Modeling

Some aspects of formation and tribological properties of silver nanodumbbells

scientific article

Towards the Development of Global Nano-Quantitative Structure-Property Relationship Models: Zeta Potentials of Metal Oxide Nanoparticles

scientific article published on 15 April 2018

Using quasi-SMILES for the predictive modeling of the safety of 574 metal oxide nanoparticles measured in different experimental conditions

scientific article published in August 2021

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