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The prediction of the retention time of pesticide based on the Monte Carlo method with the use of the vector of the ideality of correlation and correlation weights of local symmetry fragments.
- Published in:
- Journal of Mathematical Chemistry, 2024, v. 62, n. 10, p. 2373, doi. 10.1007/s10910-023-01517-0
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- Article
The index of ideality of correlation: hierarchy of Monte Carlo models for glass transition temperatures of polymers.
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- Journal of Polymer Research, 2018, v. 25, n. 10, p. 1, doi. 10.1007/s10965-018-1618-z
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- Article
Monte Carlo-based quantitative structure-activity relationship models for toxicity of organic chemicals to Daphnia magna.
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- Environmental Toxicology & Chemistry, 2016, v. 35, n. 11, p. 2691, doi. 10.1002/etc.3466
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- Article
QSAR Models for Toxicity of Organic Substances to Daphnia magna Built up by Using the CORAL Freeware.
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- Chemical Biology & Drug Design, 2012, v. 79, n. 3, p. 332, doi. 10.1111/j.1747-0285.2011.01279.x
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- Article
Coral Software: QSAR for Anticancer Agents.
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- Chemical Biology & Drug Design, 2011, v. 77, n. 6, p. 471, doi. 10.1111/j.1747-0285.2011.01117.x
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- Article
Simplified Molecular Input-Line Entry System and International Chemical Identifier in the QSAR Analysis of Styrylquinoline Derivatives as HIV-1 Integrase Inhibitors.
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- Chemical Biology & Drug Design, 2011, v. 77, n. 5, p. 343, doi. 10.1111/j.1747-0285.2011.01109.x
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- Article
Simplified Molecular Input Line Entry System-Based Optimal Descriptors: Quantitative Structure–Activity Relationship Modeling Mutagenicity of Nitrated Polycyclic Aromatic Hydrocarbons.
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- Chemical Biology & Drug Design, 2009, v. 73, n. 5, p. 515, doi. 10.1111/j.1747-0285.2009.00802.x
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- Article
Erratum.
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- 2009
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- Correction Notice
QSAR Modelling for Mutagenic Potency of Heteroaromatic Amines by Optimal SMILES-based Descriptors.
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- Chemical Biology & Drug Design, 2009, v. 73, n. 3, p. 301, doi. 10.1111/j.1747-0285.2009.00778.x
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- Article
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.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 3, p. 2058, doi. 10.3390/ijms24032058
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- Article
Monte Carlo Models for Sub-Chronic Repeated-Dose Toxicity: Systemic and Organ-Specific Toxicity.
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- International Journal of Molecular Sciences, 2022, v. 23, n. 12, p. 6615, doi. 10.3390/ijms23126615
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- Article
Additive SMILES-Based Carcinogenicity Models: Probabilistic Principles in the Search for Robust Predictions.
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- International Journal of Molecular Sciences, 2009, v. 10, n. 7, p. 3106, doi. 10.3390/ijms10073106
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- Article
CORAL: Model of Ecological Impact of Heavy Metals on Soils via the Study of Modification of Concentration of Biomolecules in Earthworms (Eisenia fetida).
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- Archives of Environmental Contamination & Toxicology, 2023, v. 84, n. 4, p. 504, doi. 10.1007/s00244-023-01001-5
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- Article
Models for the No-Observed-Effect Concentration (NOEC) and Maximal Half-Effective Concentration (EC50).
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- Toxics, 2024, v. 12, n. 6, p. 425, doi. 10.3390/toxics12060425
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- Article
Semi-Correlations for Building Up a Simulation of Eye Irritation.
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- Toxics, 2023, v. 11, n. 12, p. 993, doi. 10.3390/toxics11120993
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- Article
The System of Self-Consistent Models: QSAR Analysis of Drug-Induced Liver Toxicity.
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- Toxics, 2023, v. 11, n. 5, p. 419, doi. 10.3390/toxics11050419
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- Article
CORAL Models for Drug-Induced Nephrotoxicity.
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- Toxics, 2023, v. 11, n. 4, p. 293, doi. 10.3390/toxics11040293
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- Article
The validation of predictive potential via the system of self-consistent models: the simulation of blood–brain barrier permeation of organic compounds.
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- Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05632-2
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- Article
The Use of the Index of Ideality of Correlation to Build Up Models for Bioconcentration Factor.
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- Molecular Informatics, 2020, v. 39, n. 7, p. 1, doi. 10.1002/minf.201900070
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- Article
Does the Index of Ideality of Correlation Detect the Better Model Correctly?
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- Molecular Informatics, 2019, v. 38, n. 8/9, p. 1, doi. 10.1002/minf.201800157
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- Article
Discovery of Potential, Non-Toxic Influenza Virus Inhibitor by Computational Techniques.
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- Molecular Informatics, 2014, v. 33, n. 8, p. 559, doi. 10.1002/minf.201400041
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- Article
A Nano-QSTR model to predict nano-cytotoxicity: an approach using human lung cells data.
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- Particle & Fibre Toxicology, 2023, v. 20, n. 1, p. 1, doi. 10.1186/s12989-023-00530-0
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- Article
Monte Carlo Method-Based QSAR Modeling of Penicillins Binding to Human Serum Proteins.
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- Archiv der Pharmazie, 2015, v. 348, n. 1, p. 62, doi. 10.1002/ardp.201400259
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- Article
The System of Self-Consistent Models: The Case of Henry's Law Constants.
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- Molecules, 2023, v. 28, n. 20, p. 7231, doi. 10.3390/molecules28207231
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- Article
Using the Correlation Intensity Index to Build a Model of Cardiotoxicity of Piperidine Derivatives.
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- Molecules, 2023, v. 28, n. 18, p. 6587, doi. 10.3390/molecules28186587
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- Article
Using the local symmetry in amino acids sequences of polypeptides to improve the predictive potential of models of their inhibitor activity.
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- Amino Acids, 2023, v. 55, n. 10, p. 1437, doi. 10.1007/s00726-023-03322-0
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- Article
The System of Self-Consistent of Models: A New Approach to Build Up and Validation of Predictive Models of the Octanol/Water Partition Coefficient for Gold Nanoparticles.
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- International Journal of Environmental Research, 2021, v. 15, n. 4, p. 709, doi. 10.1007/s41742-021-00346-w
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- Article
Use of the index of ideality of correlation to improve models of eco-toxicity.
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- Environmental Science & Pollution Research, 2018, v. 25, n. 31, p. 31771, doi. 10.1007/s11356-018-3291-5
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- Article
Quantitative Structure–Activity Relationship Models for the Angiotensin-Converting Enzyme Inhibitory Activities of Short-Chain Peptides of Goat Milk Using Quasi-SMILES.
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- Macromol, 2024, v. 4, n. 2, p. 387, doi. 10.3390/macromol4020022
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- Article
Semi-correlations combined with the index of ideality of correlation: a tool to build up model of mutagenic potential.
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- Molecular & Cellular Biochemistry, 2019, v. 452, n. 1/2, p. 133, doi. 10.1007/s11010-018-3419-4
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- Article
Prediction of the Q-e parameters from structures of transfer chain agents.
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- Journal of Polymer Research, 2015, v. 22, n. 7, p. 1, doi. 10.1007/s10965-015-0778-3
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- Article
Quasi-SMILES as a tool to predict removal rates of pharmaceuticals and dyes in sewage.
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- Process Safety & Environmental Protection: Transactions of the Institution of Chemical Engineers Part B, 2018, v. 118, p. 227, doi. 10.1016/j.psep.2018.07.003
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- Article
Quasi-SMILES as a tool to predict removal rates of pharmaceuticals and dyes in sewage.
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- Process Safety & Environmental Protection: Transactions of the Institution of Chemical Engineers Part B, 2018, v. 118, n. Part B, p. 227, doi. 10.1016/j.psep.2018.07.003
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- Article
Use of the international chemical identifier for constructing QSPR-model of normal boiling points of acyclic carbonyl substances.
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- Journal of Mathematical Chemistry, 2010, v. 47, n. 1, p. 355, doi. 10.1007/s10910-009-9574-9
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- Article
Additive InChI-based optimal descriptors: QSPR modeling of fullerene C<sub>60</sub> solubility in organic solvents.
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- Journal of Mathematical Chemistry, 2009, v. 46, n. 4, p. 1232, doi. 10.1007/s10910-008-9514-0
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- Article
Quasi-SMILES: quantitative structure–activity relationships to predict anticancer activity.
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- Molecular Diversity, 2019, v. 23, n. 2, p. 403, doi. 10.1007/s11030-018-9881-9
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- Article
QSPR analysis of threshold of odor for the large number of heterogenic chemicals.
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- Molecular Diversity, 2018, v. 22, n. 2, p. 397, doi. 10.1007/s11030-017-9800-5
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- Article
SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1 PR inhibitors by means of balance of correlations.
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- Journal of Computational Chemistry, 2010, v. 31, n. 2, p. 381, doi. 10.1002/jcc.21333
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- Article
QSPR modeling of enthalpies of formation for organometallic compounds by SMART-based optimal descriptors.
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- Journal of Computational Chemistry, 2009, v. 30, n. 15, p. 2576, doi. 10.1002/jcc.21263
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- Article
Prediction of the self‐accelerating decomposition temperature of organic peroxides.
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- Process Safety Progress, 2021, v. 40, n. 2, p. 1, doi. 10.1002/prs.12189
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- Article
The sequence of amino acids as the basis for the model of biological activity of peptides.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 2, p. 1, doi. 10.1007/s00214-020-02707-8
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- Article
QSAR Models for Active Substances against Pseudomonas aeruginosa Using Disk-Diffusion Test Data.
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- Molecules, 2021, v. 26, n. 6, p. 1734, doi. 10.3390/molecules26061734
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- Article
Predictive Capability of QSAR Models Based on the CompTox Zebrafish Embryo Assays: An Imbalanced Classification Problem.
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- Molecules, 2021, v. 26, n. 6, p. 1617, doi. 10.3390/molecules26061617
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- Article
Effect of Dataset Size and Train/Test Split Ratios in QSAR/QSPR Multiclass Classification.
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- Molecules, 2021, v. 26, n. 4, p. 1111, doi. 10.3390/molecules26041111
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- Article
Enhancing Carbon Acid pK a Prediction by Augmentation of Sparse Experimental Datasets with Accurate AIBL (QM) Derived Values.
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- Molecules, 2021, v. 26, n. 4, p. 1048, doi. 10.3390/molecules26041048
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- Article
A Multi-Objective Approach for Drug Repurposing in Preeclampsia.
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- Molecules, 2021, v. 26, n. 4, p. 777, doi. 10.3390/molecules26040777
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- Article
In Silico Studies of Lamiaceae Diterpenes with Bioinsecticide Potential against Aphis gossypii and Drosophila melanogaster.
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- Molecules, 2021, v. 26, n. 3, p. 766, doi. 10.3390/molecules26030766
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- Article
Molecular Modelling Studies on Pyrazole Derivatives for the Design of Potent Rearranged during Transfection Kinase Inhibitors.
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- Molecules, 2021, v. 26, n. 3, p. 691, doi. 10.3390/molecules26030691
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- Publication type:
- Article
Identification of Tyrosinase Inhibitors and Their Structure-Activity Relationships via Evolutionary Chemical Binding Similarity and Structure-Based Methods.
- Published in:
- Molecules, 2021, v. 26, n. 3, p. 566, doi. 10.3390/molecules26030566
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- Publication type:
- Article
QSAR Assessing the Efficiency of Antioxidants in the Termination of Radical-Chain Oxidation Processes of Organic Compounds.
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- Molecules, 2021, v. 26, n. 2, p. 421, doi. 10.3390/molecules26020421
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- Article