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In Silico Prediction of Chemical Acute Oral Toxicity Using Multi-Classification Methods

https://doi.org/10.1021/ci5000467
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties
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Naïve Bayes Classification Using 2D Pharmacophore Feature Triplet Vectors
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Comparison of Multilabel and Single-Label Classification Applied to the Prediction of the Isoform Specificity of Cytochrome P450 Substrates
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Methods for drug discovery: development of potent, selective, orally effective cholecystokinin antagonists
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In Silico Prediction of Cytochrome P450 2D6 and 3A4 Inhibition Using Gaussian Kernel Weightedk-Nearest Neighbor and Extended Connectivity Fingerprints, Including Structural Fragment Analysis of Inhibitors versus Noninhibitors
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Organophosphate Toxicology: Safety Aspects of Nonacetylcholinesterase Secondary Targets
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Mechanistic Insight into Acetylcholinesterase Inhibition and Acute Toxicity of Organophosphorus Compounds: A Molecular Modeling Study
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Quantitative Structure−Activity Relationship Modeling of Rat Acute Toxicity by Oral Exposure
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Quantitative Structure−Activity Analyses of Nitrobenzene Toxicity to Tetrahymena pyriformis
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Random Forests
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Nearest neighbor pattern classification
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Binary tree of SVM: a new fast multiclass training and classification algorithm
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Acute Oral Toxicity

What points at this work

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inferred← citeshttps://doi.org/10.1039/c5tx00294jopenalex-snapshot
In silico prediction of hERG potassium channel blockage by chemical category approaches
inferred← citeshttps://doi.org/10.1039/c7md00074jopenalex-snapshot
In silico prediction of chemical subcellular localization via multi-classification methods
inferred← citeshttps://doi.org/10.1039/c7ra08415copenalex-snapshot
In silico prediction of chronic toxicity with chemical category approaches
inferred← citeshttps://doi.org/10.1039/c7ra12957bopenalex-snapshot
The development and application of in silico models for drug induced liver injury
inferred← citeshttps://doi.org/10.1039/c7tx00144dopenalex-snapshot
In silico prediction of pesticide aquatic toxicity with chemical category approaches
inferred← citeshttps://doi.org/10.1039/c7tx00259aopenalex-snapshot
In silico prediction of chemical genotoxicity using machine learning methods and structural alerts
inferred← citeshttps://doi.org/10.1039/c8md00472bopenalex-snapshot
ADMET-score – a comprehensive scoring function for evaluation of chemical drug-likeness
inferred← citeshttps://doi.org/10.1039/d2dd00136eopenalex-snapshot
Generating structural alerts from toxicology datasets using the local interpretable model-agnostic explanations method
inferred← citeshttps://doi.org/10.1039/d5md00757gopenalex-snapshot
Machine learning prediction of acute toxicity with in vivo experiments on tetrazole derivatives
inferred← citeshttps://doi.org/10.1039/d5ra04418aopenalex-snapshot
Identification of potential inhibitors of dihydrofolate reductase (DHFR) through blocking the folate biosynthetic pathway of Mycobacterium tuberculosis utilizing structure-based virtual screening
inferred← citeshttps://doi.org/10.1063/5.0090573openalex-snapshot
Classifying the toxicity of pesticides to honey bees via support vector machines with random walk graph kernels
inferred← citeshttps://doi.org/10.1080/00958972.2026.2645718openalex-snapshot
Rational design and pharmacological profiling of mixed-ligand cobalt(II) complexes: a synergistic approach involving molecular characterization, ADMET analysis, and promising in silico and in vitro therapeutic potential
inferred← citeshttps://doi.org/10.1080/07391102.2015.1060161openalex-snapshot
Identification of new candidate drugs for lung cancer using chemical–chemical interactions, chemical–protein interactions and a K-means clustering algorithm
inferred← citeshttps://doi.org/10.1080/07391102.2020.1774418openalex-snapshot
Cytotoxic activity, molecular docking, pharmacokinetic properties and quantum mechanics calculations of the brown macroalga Cystoseira trinodis compounds
inferred← citeshttps://doi.org/10.1080/07391102.2021.1993341openalex-snapshot
Virtual screening and structure-based 3D pharmacophore approach to identify small-molecule inhibitors of SARS-CoV-2 Mpro
inferred← citeshttps://doi.org/10.1080/07391102.2021.2022535openalex-snapshot
Computer-based identification of olive oil components as a potential inhibitor of neirisaral adhesion a regulatory protein
inferred← citeshttps://doi.org/10.1080/08927022.2022.2060968openalex-snapshot
Structure-based virtual screening, ADMET profiling, and molecular dynamics simulation studies on HIV-1 protease for identification of active phytocompounds as potential anti-HIV agents
inferred← citeshttps://doi.org/10.1080/1062936x.2020.1791250openalex-snapshot
Effect of the structural factors of organic compounds on the acute toxicity toward Daphnia magna
inferred← citeshttps://doi.org/10.1080/17460441.2020.1751117openalex-snapshot
The emerging role of computational design in peptide macrocycle drug discovery
inferred← citeshttps://doi.org/10.1093/bib/bbac577openalex-snapshot
Identification of vital chemical information via visualization of graph neural networks
inferred← citeshttps://doi.org/10.1093/toxsci/kfy146openalex-snapshot
Identification of Nontoxic Substructures: A New Strategy to Avoid Potential Toxicity Risk
inferred← citeshttps://doi.org/10.1093/toxsci/kfy255openalex-snapshot
Prediction of Acute Oral Systemic Toxicity Using a Multifingerprint Similarity Approach
inferred← citeshttps://doi.org/10.1109/bibe.2019.00017openalex-snapshot
Identification Novel Peptides Conjugated to HIV1 Tat Peptide to Inhibit Ebola Virus Entry by Targeting Niemann Pick C1 Protein
inferred← citeshttps://doi.org/10.1128/aac.00688-17openalex-snapshot
Efficacy of a Binuclear Cyclopalladated Compound Therapy for Cutaneous Leishmaniasis in the Murine Model of Infection with Leishmania amazonensis and Its Inhibitory Effect on Topoisomerase 1B
inferred← citeshttps://doi.org/10.1142/s0219720016500335openalex-snapshot
Classification of the fragrant styles and evaluation of the aromatic quality of flue-cured tobacco leaves by machine-learning methods
inferred← citeshttps://doi.org/10.1142/s2737416523500564openalex-snapshot
In Silico Molecular Docking Approach and In Vitro Antioxidant and Antimicrobial Activity of Physalis angulata L. Extract
inferred← citeshttps://doi.org/10.1142/s2737416525500711openalex-snapshot
Structural Modification of Aceclofenac to Design Enhanced COX-2 Inhibitors: A Medicinal and Toxicological Study
inferred← citeshttps://doi.org/10.1155/2021/7698762openalex-snapshot
Molecular Design of Novel Chemicals for Iron Sulfide Scale Removal
inferred← citeshttps://doi.org/10.1186/s13065-024-01232-0openalex-snapshot
Interaction mechanism of oseltamivir phosphate with bovine serum albumin: multispectroscopic and molecular docking study
inferred← citeshttps://doi.org/10.1186/s13321-016-0117-7openalex-snapshot
ADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modeling
inferred← citeshttps://doi.org/10.1186/s40360-018-0282-6openalex-snapshot
eToxPred: a machine learning-based approach to estimate the toxicity of drug candidates
inferred← citeshttps://doi.org/10.1186/s43042-021-00182-9openalex-snapshot
In silico investigations on curcuminoids from Curcuma longa as positive regulators of the Wnt/β-catenin signaling pathway in wound healing
inferred← citeshttps://doi.org/10.12688/f1000research.19238.1openalex-snapshot
Screening of terpenoids as potential therapeutics against Zaire ebolavirus infection through pharmacophore-based drug design
inferred← citeshttps://doi.org/10.1371/journal.pntd.0004442openalex-snapshot
Oral Efficacy of Apigenin against Cutaneous Leishmaniasis: Involvement of Reactive Oxygen Species and Autophagy as a Mechanism of Action
inferred← citeshttps://doi.org/10.14203/ann.bogor.2020.v24.n2.81-94openalex-snapshot
Inhibitory Potential Of Black Seed (Nigella Sativa L.) Bioactive Compounds Towards Main Protease Of SARS-CoV-2 : In Silico Study
inferred← citeshttps://doi.org/10.14710/jksa.24.3.101-107openalex-snapshot
Molecular Docking of Red Betel (Piper crocatum Ruiz & Pav) Bioactive Compounds as HMG-CoA Reductase Inhibitor
inferred← citeshttps://doi.org/10.14710/jksa.25.3.97-107openalex-snapshot
In Silico Screening of Cinnamon (Cinnamomum burmannii) Bioactive Compounds as Acetylcholinesterase Inhibitors
inferred← citeshttps://doi.org/10.1517/17460441.2015.1006195openalex-snapshot
Multitasking models for quantitative structure–biological effect relationships: current status and future perspectives to speed up drug discovery
inferred← citeshttps://doi.org/10.15302/j-fase-2021419openalex-snapshot
HIGH-PERFORMANCE COMPUTATION AND ARTIFICIAL INTELLIGENCE IN PESTICIDE DISCOVERY: STATUS AND OUTLOOK
inferred← citeshttps://doi.org/10.1590/1519-6984.302367openalex-snapshot
Antibacterial and toxicological evaluation of (E)-2-((3,7-dimethylocta-2,6-dien-1-yl)oxy)ethyl acetate
inferred← citeshttps://doi.org/10.18097/pbmc20196502123openalex-snapshot
QSAR investigation of acute toxicity of organic compounds during oral administration to mice
inferred← citeshttps://doi.org/10.20961/alchemy.19.1.59676.68-85openalex-snapshot
Penambatan Molekuler Senyawa Aktif Sirih Merah (Piper crocatum) pada Butirilkolinesterase sebagai Kandidat Antialzheimer
inferred← citeshttps://doi.org/10.21203/rs.3.rs-7617003/v1openalex-snapshot
A transferable fragment dictionary for eco-safety and environmental risk assessment
inferred← citeshttps://doi.org/10.2139/ssrn.6184762openalex-snapshot
In Vitro and In Silico Evaluation of Piperazine-Schiff Base Derivatives: Antibacterial and Antifungal Activities, DFT, Docking, ADMET and Molecular Dynamics
inferred← citeshttps://doi.org/10.21448/ijsm.1846057openalex-snapshot
Pharmacological investigation of formyl and acetyl substituents on piperazine: Docking, ADMET and Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.2174/1568026618666180727152557openalex-snapshot
Applications of Machine Learning Methods in Drug Toxicity Prediction
inferred← citeshttps://doi.org/10.2217/bmm.15.81openalex-snapshot
Biomarker-Based Drug Safety Assessment in the Age of Systems Pharmacology: From Foundational to Regulatory Science
inferred← citeshttps://doi.org/10.24857/rgsa.v19n9-003openalex-snapshot
Computational Prediction of Environmental and Health Impacts by Persistent Organic Pollutants
inferred← citeshttps://doi.org/10.26434/chemrxiv.13726258openalex-snapshot
Predicting Environmental Chemical Toxicity using a New Hybrid Deep Machine Learning Method
inferred← citeshttps://doi.org/10.31083/ph.2020.9874openalex-snapshot
Simulation-based comparison of Biopharmaceutics Classification System and drug structure
inferred← citeshttps://doi.org/10.3389/fchem.2018.00030openalex-snapshot
In Silico Prediction of Chemical Toxicity for Drug Design Using Machine Learning Methods and Structural Alerts
inferred← citeshttps://doi.org/10.3389/fchem.2022.916614openalex-snapshot
SApredictor: An Expert System for Screening Chemicals Against Structural Alerts
inferred← citeshttps://doi.org/10.3389/fenvs.2015.00054openalex-snapshot
Molecular similarity-based predictions of the Tox21 screening outcome
inferred← citeshttps://doi.org/10.3389/fphar.2019.00621openalex-snapshot
Antitumor Cannabinoid Chemotypes: Structural Insights
inferred← citeshttps://doi.org/10.3390/biomedicines9101375openalex-snapshot
Synthesis, In Silico Study, and Anti-Cancer Activity of Thiosemicarbazone Derivatives
inferred← citeshttps://doi.org/10.3390/ijms19103015openalex-snapshot
QSAR and Classification Study on Prediction of Acute Oral Toxicity of N-Nitroso Compounds
inferred← citeshttps://doi.org/10.3390/ijms222212299openalex-snapshot
Acetylenic Synthetic Betulin Derivatives Inhibit Akt and Erk Kinases Activity, Trigger Apoptosis and Suppress Proliferation of Neuroblastoma and Rhabdomyosarcoma Cell Lines
inferred← citeshttps://doi.org/10.3390/molecules27248957openalex-snapshot
In Vitro and In Silico Studies for the Identification of Potent Metabolites of Some High-Altitude Medicinal Plants from Nepal Inhibiting SARS-CoV-2 Spike Protein
inferred← citeshttps://doi.org/10.3390/pharmaceutics14112372openalex-snapshot
Synthesis and Anticancer Activity of Indole-Functionalized Derivatives of Betulin
inferred← citeshttps://doi.org/10.3390/pharmaceutics14122701openalex-snapshot
Isopropyl Gallate, a Gallic Acid Derivative: In Silico and In Vitro Investigation of Its Effects on Leishmania major
inferred← citeshttps://doi.org/10.3390/toxics10110706openalex-snapshot
Predicting Dose-Range Chemical Toxicity using Novel Hybrid Deep Machine-Learning Method
inferred← citeshttps://doi.org/10.36074/grail-of-science.08.12.2023.86openalex-snapshot
ПРОГНОЗУВАННЯ ТОКСИЧНОСТІ ХІМІЧНИХ РЕЧОВИН ІЗ ЗАСТОСУВАННЯМ ШТУЧНОЇ НЕЙРОННОЇ МЕРЕЖІ ПРЯМОГО ПОШИРЕННЯ СИГНАЛУ
inferred← citeshttps://doi.org/10.36721/pjps/29/2(sup)/02.03.2016/389/743-751openalex-snapshot
A divide and conquer approach for imbalanced multi-class classification and its application to medical decision making
inferred← citeshttps://doi.org/10.3897/pharmacia.68.e68432openalex-snapshot
Molecular docking of secondary metabolites from Indonesian marine and terrestrial organisms targeting SARS-CoV-2 ACE-2, M pro, and PL pro receptors
inferred← citeshttps://doi.org/10.4155/fmc-2017-0303openalex-snapshot
The Current Limits in Virtual Screening and Property Prediction
inferred← citeshttps://doi.org/10.4155/fmc-2023-0344openalex-snapshot
PTSA-induced synthesis, in silico and nano study of novel ethylquinolin–thiazolo–triazole in cervical cancer
inferred← citeshttps://doi.org/10.58920/sciphy0402314openalex-snapshot
Antimalarial Activity of Globimetula oreophila Compounds: In Silico Docking Investigations on Plasmodium falciparum Protease
inferred← citeshttps://doi.org/10.70315/uloap.ulche.2025.0101001openalex-snapshot
Moringa Oleifera Bioactive Compounds as a Novel DPP-IV Inhibitor: An In-Silico Study
inferred← citeshttps://doi.org/10.70675/a6af77b4z321dz4ab5z8b89zb2a887c44ddcopenalex-snapshot
Evaluation of the use of public toxicological data for chemical hazard prediction through computational methods
inferred← citeshttps://doi.org/10.7324/japs.2021.120208openalex-snapshot
Immunomodulatory potential of bioactive compounds of betel leaf extract targeting COVID-19 immunological human host proteins: Anin silico study
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