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An Overview of SARS-CoV-2 Potential Targets, Inhibitors, and Computational Insights to Enrich the Promising Treatment Strategies.
- Published in:
- Current Microbiology, 2024, v. 81, n. 7, p. 1, doi. 10.1007/s00284-024-03671-3
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- Article
Fluorinated benzoxazinones designed via MIA‐QSAR, docking and molecular dynamics as protoporphyrinogen IX oxidase inhibitors.
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- Journal of the Science of Food & Agriculture, 2024, v. 104, n. 9, p. 5326, doi. 10.1002/jsfa.13361
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- Article
Topological regression as an interpretable and efficient tool for quantitative structure-activity relationship modeling.
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- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-49372-0
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- Article
MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00861-w
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- Article
Catalytic Activity of 2-Imino-1,10-phenthrolyl Fe/Co Complexes via Linear Machine Learning.
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- Molecules, 2024, v. 29, n. 10, p. 2313, doi. 10.3390/molecules29102313
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- Article
Merging Counter-Propagation and Back-Propagation Algorithms: Overcoming the Limitations of Counter-Propagation Neural Network Models.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 8, p. 4156, doi. 10.3390/ijms25084156
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- Article
Expanding Predictive Capacities in Toxicology: Insights from Hackathon-Enhanced Data and Model Aggregation.
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- Molecules, 2024, v. 29, n. 8, p. 1826, doi. 10.3390/molecules29081826
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- Article
Identification of the single and combined acute toxicity of Cr and Ni with Heterocypris sp. and the quantitative structure-activity relationship (QSAR) model.
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- PLoS ONE, 2024, v. 19, n. 3, p. 1, doi. 10.1371/journal.pone.0300800
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- Article
Exploration of Resonant Modes for Circular and Polygonal Chladni Plates.
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- Entropy, 2024, v. 26, n. 3, p. 264, doi. 10.3390/e26030264
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- Article
Biodirected Screening and Preparation of Larimichthys crocea Angiotensin-I-Converting Enzyme-Inhibitory Peptides by a Combined In Vitro and In Silico Approach.
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- Molecules, 2024, v. 29, n. 5, p. 1134, doi. 10.3390/molecules29051134
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- Article
Monte Carlo Optimization Method Based QSAR Modeling of Placental Barrier Permeability.
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- Pharmaceutical Research, 2024, v. 41, n. 3, p. 493, doi. 10.1007/s11095-024-03675-5
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- Article
Absorption Distribution Metabolism Excretion and Toxicity Property Prediction Utilizing a Pre-Trained Natural Language Processing Model and Its Applications in Early-Stage Drug Development.
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- Pharmaceuticals (14248247), 2024, v. 17, n. 3, p. 382, doi. 10.3390/ph17030382
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- Article
Integrated QSAR Models for Prediction of Serotonergic Activity: Machine Learning Unveiling Activity and Selectivity Patterns of Molecular Descriptors.
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- Pharmaceutics, 2024, v. 16, n. 3, p. 349, doi. 10.3390/pharmaceutics16030349
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- Article
Free and open-source QSAR-ready workflow for automated standardization of chemical structures in support of QSAR modeling.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00814-3
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- Article
Design and Synthesis of Pleuromutilin Derivatives as Antibacterial Agents Using Quantitative Structure–Activity Relationship Model.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 4, p. 2256, doi. 10.3390/ijms25042256
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- Article
Computer-Aided Strategy on 5-(Substituted benzylidene) Thiazolidine-2,4-Diones to Develop New and Potent PTP1B Inhibitors: QSAR Modeling, Molecular Docking, Molecular Dynamics, PASS Predictions, and DFT Investigations.
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- Molecules, 2024, v. 29, n. 4, p. 822, doi. 10.3390/molecules29040822
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- Article
Integrated predictive QSAR, Read Across, and q-RASAR analysis for diverse agrochemical phytotoxicity in oat and corn: A consensus-based approach for risk assessment and prioritization.
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- Environmental Science & Pollution Research, 2024, v. 31, n. 8, p. 12371, doi. 10.1007/s11356-024-31872-7
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- Article
Construction and validation of a colon cancer prognostic model based on tumor mutation burden-related genes.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-53257-z
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- Article
Identification of PLK1-PBD Inhibitors from the Library of Marine Natural Products: 3D QSAR Pharmacophore, ADMET, Scaffold Hopping, Molecular Docking, and Molecular Dynamics Study.
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- Marine Drugs, 2024, v. 22, n. 2, p. 83, doi. 10.3390/md22020083
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- Article
Developmental neurotoxicity (DNT) QSAR combination prediction model establishment and structural characteristics interpretation.
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- Toxicology Research, 2024, v. 13, n. 1, p. 1, doi. 10.1093/toxres/tfad116
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- Article
PRADclass: Hybrid Gleason Grade-Informed Computational Strategy Identifies Consensus Biomarker Features Predictive of Aggressive Prostate Adenocarcinoma.
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- Technology in Cancer Research & Treatment, 2024, p. 1, doi. 10.1177/15330338231222389
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- Article
Developing Dynamic Structure-based Pharmacophore and ML-based QSAR Models for the Discovery of New Anti-Cancer Therapeutics: Computational Drug Repurposing Efforts.
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- Gazi Medical Journal, 2024, v. 35, p. 15
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- Article
QSAR Modeling of Sphingomyelin Synthase 2 Inhibitors for Their Potential as Anti-Atherosclerotic Agents.
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- Acta Chimica Slovenica, 2024, v. 71, n. 1, p. 170, doi. 10.17344/acsi.2023.8566
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- Article
MOLECULAR FIELD ANALYSIS AND DYNAMIC SIMULATION STUDIES OF 1,5-DISUBSTITUTED PYRAZOLINE-BASED MAO-A INHIBITORS FOR THE MANAGEMENT OF DEPRESSION.
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- Indian Drugs, 2024, v. 61, n. 1, p. 18, doi. 10.53879/id.61.01.14236
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- Article
A MULTIVARIATE INTERPOLATION APPROACH PREDICTING DRUG LD50 VALUE.
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- Journal of Faculty of Pharmacy of Ankara University / Ankara Üniversitesi Eczacilik Fakültesi Dergisi, 2024, v. 48, n. 1, p. 20, doi. 10.33483/jfpau.1322948
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- Article
Identification of apigenin-4'-glucoside as bacterial DNA gyrase inhibitor by QSAR modeling, molecular docking, DFT, molecular dynamics, and in vitro confirmation studies.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05813-z
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- Article
In Silico Analysis of USP7 Inhibitors Based on Building QSAR Models and Fragment Design for Screening Marine Compound Libraries.
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- Marine Drugs, 2024, v. 22, n. 1, p. 1, doi. 10.3390/md22010001
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- Article
QUANTUM MECHANICAL PARAMETERS-BASED 2D QSAR STUDY OF ARYL SULPHONAMIDES AS 5-HT<sub>6</sub> SEROTONIN LIGAND USING DFT METHODS.
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- Romanian Journal of Biophysics, 2024, v. 34, n. 1, p. 13, doi. 10.59277/RJB.2024.1.02
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- Article
Development and validation of PAMPA-BBB QSAR model to predict brain penetration potential of novel drug candidates.
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- Frontiers in Pharmacology, 2023, p. 1, doi. 10.3389/fphar.2023.1291246
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- Article
QSAR Studies of Sodium/Glucose Co-Transporter 2 Inhibitors as Potent Anti-Diabetic Drug Agents.
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- Theoretical Foundations of Chemical Engineering, 2023, v. 57, p. S51, doi. 10.1134/S004057952307014X
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- Article
MASSA Algorithm: an automated rational sampling of training and test subsets for QSAR modeling.
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- Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 12, p. 735, doi. 10.1007/s10822-023-00536-y
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- Article
Predicting absolute aqueous solubility by applying a machine learning model for an artificially liquid-state as proxy for the solid-state.
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- Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 12, p. 765, doi. 10.1007/s10822-023-00538-w
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- Article
QSAR ANALYSIS USING SEMI-EMPIRICAL AM1 METHOD, MOLECULAR DOCKING, AND ADMET STUDIES OF CHALCONE DERIVATIVES AS ANTIMALARIAL COMPOUNDS.
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- Jurnal Kimia Riset, 2023, v. 8, n. 2, p. 186, doi. 10.20473/jkr.v8i2.51798
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- Article
Quantitative Structure–Activity Relationship in the Series of 5-Ethyluridine, N2-Guanine, and 6-Oxopurine Derivatives with Pronounced Anti-Herpetic Activity.
- Published in:
- Molecules, 2023, v. 28, n. 23, p. 7715, doi. 10.3390/molecules28237715
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- Article
Ligand-Based Drug Design of Genipin Derivatives with Cytotoxic Activity against HeLa Cell Line: A Structural and Theoretical Study.
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- Pharmaceuticals (14248247), 2023, v. 16, n. 12, p. 1647, doi. 10.3390/ph16121647
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- Article
Prediction of histone deacetylase inhibition by triazole compounds based on artificial intelligence.
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- Frontiers in Pharmacology, 2023, p. 1, doi. 10.3389/fphar.2023.1260349
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- Article
Application of Machine Learning Methods to Predict the Air Half-Lives of Persistent Organic Pollutants.
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- Molecules, 2023, v. 28, n. 22, p. 7457, doi. 10.3390/molecules28227457
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- Article
How to Target Small-Molecule Fluorescent Imaging Probes to the Plasma Membrane—The Influence and QSAR Modelling of Amphiphilicity, Lipophilicity, and Flip-Flop.
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- Molecules, 2023, v. 28, n. 22, p. 7589, doi. 10.3390/molecules28227589
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- Article
CONSTRUCTION OF QSAR MODELS TO PREDICT POTENCY ON A SERIES OF SUBSTITUTED IMIDAZOLE DERIVATIVES AS ANTIFUNGAL AGENTS.
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- 2023
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- Abstract
Robust hybrid algorithms for regularization and variable selection in QSAR studies.
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- Journal of Nigerian Society of Physical Sciences, 2023, v. 5, n. 4, p. 1, doi. 10.46481/jnsps.2023.1708
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- Article
Structural Characterization and Cytotoxic Activity Evaluation of Ulvan Polysaccharides Extracted from the Green Algae Ulva papenfussii.
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- Marine Drugs, 2023, v. 21, n. 11, p. 556, doi. 10.3390/md21110556
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- Article
A novel non-linear approach for establishing a QSAR model of a class of 2-Phenyl-3-(pyridin-2-yl) thiazolidin-4-one derivatives.
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- Frontiers in Pharmacology, 2023, p. 1, doi. 10.3389/fphar.2023.1263933
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- Article
Development of QSAR Model Based on Monte Carlo Optimization for Predicting GABA<sub>A</sub> Receptor Binding of Newly Emerging Benzodiazepines.
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- Acta Chimica Slovenica, 2023, v. 70, n. 4, p. 634, doi. 10.17344/acsi.2023.8465
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- Article
2D‐Quantitative structure–activity relationship modeling for risk assessment of pharmacotherapy applied during pregnancy.
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- Journal of Applied Toxicology, 2023, v. 43, n. 10, p. 1436, doi. 10.1002/jat.4475
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- Article
Insights into the quantitative structure–activity relationship for ionic liquids: a bibliometric mapping analysis.
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- Environmental Science & Pollution Research, 2023, v. 30, n. 42, p. 95054, doi. 10.1007/s11356-023-29285-z
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- Article
Exploration of 2D and 3D-QSAR analysis and docking studies for novel dihydropteridone derivatives as promising therapeutic agents targeting glioblastoma.
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- Frontiers in Pharmacology, 2023, p. 1, doi. 10.3389/fphar.2023.1249041
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- Article
Platinum(IV) compounds as potential drugs: a quantitative structureactivity relationship study.
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- BioImpacts, 2023, v. 13, n. 5, p. 373, doi. 10.34172/bi.2023.24180
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- Article
In Silico Studies, Design and Synthesis of Novel Fused Pyrimidine Derivatives as a DNA Gyrase Inhibitor and Antibacterial Activity Against Quinolone Resistant Escherichia Coli.
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- Journal of Computational Biophysics & Chemistry, 2023, v. 22, n. 6, p. 687, doi. 10.1142/S2737416523500357
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- Article
ADis-QSAR: a machine learning model based on biological activity differences of compounds.
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- Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 9, p. 435, doi. 10.1007/s10822-023-00517-1
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- Article
Molecular Docking Assessment of Cathinones as 5-HT 2A R Ligands: Developing of Predictive Structure-Based Bioactive Conformations and Three-Dimensional Structure-Activity Relationships Models for Future Recognition of Abuse Drugs.
- Published in:
- Molecules, 2023, v. 28, n. 17, p. 6236, doi. 10.3390/molecules28176236
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- Article