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SMILES-based QSAR virtual screening to identify potential therapeutics for COVID-19 by targeting 3CL<sup>pro</sup> and RdRp viral proteins.
- Published in:
- BMC Chemistry, 2024, v. 18, n. 1, p. 1, doi. 10.1186/s13065-024-01302-3
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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
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 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
Monte Carlo-based quantitative structure-activity relationship models for toxicity of organic chemicals to Daphnia magna.
- Published in:
- Environmental Toxicology & Chemistry, 2016, v. 35, n. 11, p. 2691, doi. 10.1002/etc.3466
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- Article
Quasi-SMILES as a tool to predict removal rates of pharmaceuticals and dyes in sewage.
- Published in:
- 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.
- Published in:
- 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
The System of Self-Consistent Models: The Case of Henry's Law Constants.
- Published in:
- 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
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.
- Published in:
- 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.
- Published in:
- 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.
- Published in:
- Molecules, 2021, v. 26, n. 3, p. 691, doi. 10.3390/molecules26030691
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- 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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- 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
Classification of Congeneric and QSAR of Homologous Antileukemic S –Alkylcysteine Ketones.
- Published in:
- Molecules, 2021, v. 26, n. 1, p. 235, doi. 10.3390/molecules26010235
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- Article
QSAR Model for Predicting the Cannabinoid Receptor 1 Binding Affinity and Dependence Potential of Synthetic Cannabinoids.
- Published in:
- Molecules, 2020, v. 25, n. 24, p. 6057, doi. 10.3390/molecules25246057
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- Article
Application 2D Descriptors and Artificial Neural Networks for Beta-Glucosidase Inhibitors Screening.
- Published in:
- Molecules, 2020, v. 25, n. 24, p. 5942, doi. 10.3390/molecules25245942
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- Article
Probing Substrate/Catalyst Effects Using QSPR Analysis on Friedel-Crafts Acylation Reactions over Hierarchical BEA Zeolites.
- Published in:
- Molecules, 2020, v. 25, n. 23, p. 5682, doi. 10.3390/molecules25235682
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- Article
Drugs Repurposing Using QSAR, Docking and Molecular Dynamics for Possible Inhibitors of the SARS-CoV-2 M pro Protease.
- Published in:
- Molecules, 2020, v. 25, n. 21, p. 5172, doi. 10.3390/molecules25215172
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- Article
Discovery of Potential Chemical Probe as Inhibitors of CXCL12 Using Ligand-Based Virtual Screening and Molecular Dynamic Simulation.
- Published in:
- Molecules, 2020, v. 25, n. 20, p. 4829, doi. 10.3390/molecules25204829
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- Publication type:
- Article
Docking and QSAR of Aminothioureas at the SARS-CoV-2 S-Protein–Human ACE2 Receptor Interface.
- Published in:
- Molecules, 2020, v. 25, n. 20, p. 4645, doi. 10.3390/molecules25204645
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- Article
QSPR/QSAR: State-of-Art, Weirdness, the Future.
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- Molecules, 2020, v. 25, n. 6, p. 1292, doi. 10.3390/molecules25061292
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- Article
Development of Self-Consistency Models of Anticancer Activity of Nanoparticles under Different Experimental Conditions Using Quasi-SMILES Approach.
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- Nanomaterials (2079-4991), 2023, v. 13, n. 12, p. 1852, doi. 10.3390/nano13121852
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- Article
Towards the Development of Global Nano-Quantitative Structure–Property Relationship Models: Zeta Potentials of Metal Oxide Nanoparticles.
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- Nanomaterials (2079-4991), 2018, v. 8, n. 4, p. 243, doi. 10.3390/nano8040243
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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
Models for the No-Observed-Effect Concentration (NOEC) and Maximal Half-Effective Concentration (EC50).
- Published in:
- 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
QSAR Models for Toxicity of Organic Substances to Daphnia magna Built up by Using the CORAL Freeware.
- Published in:
- 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.
- Published in:
- 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.
- Published in:
- Chemical Biology & Drug Design, 2011, v. 77, n. 5, p. 343, doi. 10.1111/j.1747-0285.2011.01109.x
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- Publication type:
- Article
Simplified Molecular Input Line Entry System-Based Optimal Descriptors: Quantitative Structure–Activity Relationship Modeling Mutagenicity of Nitrated Polycyclic Aromatic Hydrocarbons.
- Published in:
- 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.
- Published in:
- 2009
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- Publication type:
- Correction notice
QSAR Modelling for Mutagenic Potency of Heteroaromatic Amines by Optimal SMILES-based Descriptors.
- Published in:
- Chemical Biology & Drug Design, 2009, v. 73, n. 3, p. 301, doi. 10.1111/j.1747-0285.2009.00778.x
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- Publication type:
- Article
Can the Monte Carlo method predict the toxicity of binary mixtures?
- Published in:
- Environmental Science & Pollution Research, 2021, v. 28, n. 29, p. 39493, doi. 10.1007/s11356-021-13460-1
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- Publication type:
- Article
The using of the Index of Ideality of Correlation (IIC) to improve predictive potential of models of water solubility for pesticides.
- Published in:
- Environmental Science & Pollution Research, 2020, v. 27, n. 12, p. 13339, doi. 10.1007/s11356-020-07820-6
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- Publication type:
- Article
Using the local symmetry in amino acids sequences of polypeptides to improve the predictive potential of models of their inhibitor activity.
- Published in:
- Amino Acids, 2023, v. 55, n. 10, p. 1437, doi. 10.1007/s00726-023-03322-0
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- Publication type:
- Article
Quantitative Structure–Activity Relationship Models for the Angiotensin-Converting Enzyme Inhibitory Activities of Short-Chain Peptides of Goat Milk Using Quasi-SMILES.
- Published in:
- Macromol, 2024, v. 4, n. 2, p. 387, doi. 10.3390/macromol4020022
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- Article
The Use of the Index of Ideality of Correlation to Build Up Models for Bioconcentration Factor.
- Published in:
- 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?
- Published in:
- Molecular Informatics, 2019, v. 38, n. 8/9, p. 1, doi. 10.1002/minf.201800157
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- Publication type:
- Article
Discovery of Potential, Non-Toxic Influenza Virus Inhibitor by Computational Techniques.
- Published in:
- Molecular Informatics, 2014, v. 33, n. 8, p. 559, doi. 10.1002/minf.201400041
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- Publication type:
- Article
A Nano-QSTR model to predict nano-cytotoxicity: an approach using human lung cells data.
- Published in:
- Particle & Fibre Toxicology, 2023, v. 20, n. 1, p. 1, doi. 10.1186/s12989-023-00530-0
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- Publication type:
- Article
Use of the index of ideality of correlation to improve models of eco-toxicity.
- Published in:
- Environmental Science & Pollution Research, 2018, v. 25, n. 31, p. 31771, doi. 10.1007/s11356-018-3291-5
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- Publication type:
- Article
QSPR and Nano-QSPR: Which One Is Common? The Case of Fullerenes Solubility.
- Published in:
- Inorganics, 2023, v. 11, n. 8, p. 344, doi. 10.3390/inorganics11080344
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- Article
Prediction of the self‐accelerating decomposition temperature of organic peroxides.
- Published in:
- Process Safety Progress, 2021, v. 40, n. 2, p. 1, doi. 10.1002/prs.12189
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- Publication type:
- Article