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Leszczynski, Jerzy

One or more keywords matched the following items that are connected to Leszczynski, Jerzy

Item Type	Name
Academic Article	SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1 PR inhibitors by means of balance of correlations.
Academic Article	Predicting water solubility of congeners: chloronaphthalenes--a case study.
Academic Article	InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance.
Academic Article	CORAL: quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats.
Academic Article	Toward the development of "nano-QSARs": advances and challenges.
Academic Article	Choosing safe dispersing media for C60 fullerenes by using cytotoxicity tests on the bacterium Escherichia coli.
Academic Article	New QSPR equations for prediction of aqueous solubility for military compounds.
Academic Article	CORAL: QSPR models for solubility of [C60] and [C70] fullerene derivatives.
Academic Article	Aconitum and Delphinium alkaloids of curare-like activity. QSAR analysis and molecular docking of alkaloids into AChBP.
Academic Article	Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles.
Academic Article	QSAR modeling of acute toxicity on mammals caused by aromatic compounds: the case study using oral LD50 for rats.
Academic Article	QSAR analysis of the toxicity of nitroaromatics in Tetrahymena pyriformis: structural factors and possible modes of action.
Academic Article	Use of quantitative structure-enantioselective retention relationship for the liquid chromatography chiral separation prediction of the series of pyrrolidin-2-one compounds.
Academic Article	CORAL: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical.
Academic Article	Advancing risk assessment of engineered nanomaterials: application of computational approaches.
Academic Article	Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli.
Academic Article	CORAL: QSPR model of water solubility based on local and global SMILES attributes.
Academic Article	SMILES-based QSAR approaches for carcinogenicity and anticancer activity: comparison of correlation weights for identical SMILES attributes.
Academic Article	Calculation of molecular features with apparent impact on both activity of mutagens and activity of anticancer agents.
Academic Article	CORAL: binary classifications (active/inactive) for Liver-Related Adverse Effects of Drugs.
Academic Article	QSAR models for inhibitors of physiological impact of Escherichia coli that leads to diarrhea.
Academic Article	QSAR as a random event: modeling of nanoparticles uptake in PaCa2 cancer cells.
Academic Article	Receptor- and ligand-based study of fullerene analogues: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations.
Academic Article	Evaluation criteria for the quality of published experimental data on nanomaterials and their usefulness for QSAR modelling.
Academic Article	Comprehension of drug toxicity: software and databases.
Academic Article	Optimal descriptor as a translator of eclectic information into the prediction of membrane damage: the case of a group of ZnO and TiO2 nanoparticles.
Academic Article	From basic physics to mechanisms of toxicity: the "liquid drop" approach applied to develop predictive classification models for toxicity of metal oxide nanoparticles.
Academic Article	Periodic table-based descriptors to encode cytotoxicity profile of metal oxide nanoparticles: a mechanistic QSTR approach.
Academic Article	Towards understanding mechanisms governing cytotoxicity of metal oxides nanoparticles: hints from nano-QSAR studies.
Academic Article	Optimal nano-descriptors as translators of eclectic data into prediction of the cell membrane damage by means of nano metal-oxides.
Academic Article	Aconitum and delphinium diterpenoid alkaloids of local anesthetic activity: comparative QSAR analysis based on GA-MLRA/PLS and optimal descriptors approach.
Academic Article	Optimal descriptor as a translator of eclectic data into prediction of cytotoxicity for metal oxide nanoparticles under different conditions.
Academic Article	Novel approach for efficient predictions properties of large pool of nanomaterials based on limited set of species: nano-read-across.
Academic Article	QSAR model as a random event: A case of rat toxicity.
Academic Article	The Monte Carlo method based on eclectic data as an efficient tool for predictions of endpoints for nanomaterials - two examples of application.
Academic Article	Estimation of melting points of large set of persistent organic pollutants utilizing QSPR approach.
Academic Article	Causation or only correlation? Application of causal inference graphs for evaluating causality in nano-QSAR models.
Academic Article	In vivo toxicity of nitroaromatics: A comprehensive quantitative structure-activity relationship study.
Academic Article	Modeling the Dispersibility of Single Walled Carbon Nanotubes in Organic Solvents by Quantitative Structure-Activity Relationship Approach.
Academic Article	Nano-QSAR: Model of mutagenicity of fullerene as a mathematical function of different conditions.
Academic Article	Monte Carlo-based quantitative structure-activity relationship models for toxicity of organic chemicals to Daphnia magna.
Academic Article	Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives.
Academic Article	A DFT-based QSAR study on inhibition of human dihydrofolate reductase.
Academic Article	CORAL and Nano-QFAR: Quantitative feature - Activity relationships (QFAR) for bioavailability of nanoparticles (ZnO, CuO, Co3O4, and TiO2).
Academic Article	A quantum chemical based toxicity study of estimated reduction potential and hydrophobicity in series of nitroaromatic compounds.
Academic Article	Endocrine-disrupting activity of per- and polyfluoroalkyl substances: Exploring combined approaches of ligand and structure based modeling.
Academic Article	Modeling of Interactions between the Zebrafish Hatching Enzyme ZHE1 and A Series of Metal Oxide Nanoparticles: Nano-QSAR and Causal Analysis of Inactivation Mechanisms.
Academic Article	QSPR modeling of optical rotation of amino acids using specific quantum chemical descriptors.
Academic Article	Genotoxicity induced by metal oxide nanoparticles: a weight of evidence study and effect of particle surface and electronic properties.
Academic Article	Toward comprehension of multiple human cells uptake of engineered nano metal oxides: quantitative inter cell line uptake specificity (QICLUS) modeling.
Academic Article	Virtual Screening of Anti-Cancer Compounds: Application of Monte Carlo Technique.
Academic Article	QSAR modeling of adipose/blood partition coefficients of Alcohols, PCBs, PBDEs, PCDDs and PAHs: A data gap filling approach.
Academic Article	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. K?nya and G. Tasi, Nanoscale, 2018, 10, C8NR02377H.
Academic Article	Ecotoxicological Modeling, Ranking and Prioritization of Pharmaceuticals Using QSTR and i-QSTTR Approaches: Application of 2D and Fragment Based Descriptors.
Academic Article	Multiple e-Pharmacophore modeling to identify a single molecule that could target both streptomycin and paromomycin binding sites for 30S ribosomal subunit inhibition.
Academic Article	Applicability Domain: A Step Toward Confident Predictions and Decidability for QSAR Modeling.
Academic Article	Impact of Pharmaceuticals on the Environment: Risk Assessment Using QSAR Modeling Approach.
Academic Article	Single or mixture halogenated chemicals? Risk assessment and developmental toxicity prediction on zebrafish embryos based on weighted descriptors approach.
Academic Article	Recent Advances of In-Silico Modeling of Potent Antagonists for the Adenosine Receptors.
Academic Article	Modeling of Glass Transition Temperatures for Polymeric Coating Materials: Application of QSPR Mixture-based Approach.
Academic Article	"Ideal correlations" for biological activity of peptides.
Academic Article	Evaluating genotoxicity of metal oxide nanoparticles: Application of advanced supervised and unsupervised machine learning techniques.
Academic Article	Structure-toxicity relationships of nitroaromatic compounds.
Academic Article	Prediction of CL-20 chemical degradation pathways, theoretical and experimental evidence for dependence on competing modes of reaction.
Academic Article	Molecular modelling and QSAR analysis of the estrogenic activity of terpenoids isolated from Ferula plants.
Academic Article	The effect of nitroaromatics' composition on their toxicity in vivo: novel, efficient non-additive 1D QSAR analysis.
Academic Article	Prediction of rate constants for radical degradation of aromatic pollutants in water matrix: a QSAR study.
Academic Article	Aconitum and Delphinium sp. alkaloids as antagonist modulators of voltage-gated Na+ channels. AM1/DFT electronic structure investigations and QSAR studies.
Academic Article	The effects of characteristics of substituents on toxicity of the nitroaromatics: HiT QSAR study.
Academic Article	QSAR modeling of acute toxicity by balance of correlations.
Concept	Quantitative Structure-Activity Relationship
Academic Article	Struct Chem
Academic Article	Towards Efficient Designing of Safe Nanomaterials Innovative Merge of Computational Approaches and Experimental Techniques. Eds. Tomasz Puzyn and Jerzy Leszczynski
Academic Article	Practical Aspects of Computational Chemistry: An Overview of the Last Two Decades and Current Trends; Eds. J. Leszczynski and M. K. Shukla
Academic Article	SARS-CoV Mpro inhibitory activity of aromatic disulfide compounds: QSAR model.
Academic Article	How the CORAL software can be used to select compounds for efficient treatment of neurodegenerative diseases?
Academic Article	The kernel-weighted local polynomial regression (KwLPR) approach: an efficient, novel tool for development of QSAR/QSAAR toxicity extrapolation models.
Academic Article	Using quasi-SMILES for the predictive modeling of the safety of 574 metal oxide nanoparticles measured in different experimental conditions.
Academic Article	Application of quasi-SMILES to the model of gold-nanoparticles uptake in A549?cells.
Academic Article	Identification of potential antivirals against 3CLpro enzyme for the treatment of SARS-CoV-2: A multi-step virtual screening study.
Academic Article	In vitro and in silico study of mixtures cytotoxicity of metal oxide nanoparticles to Escherichia coli: a mechanistic approach.

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Quantitative Structure Activity Relationship

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