ArticlePharmaceutical research2018
Naïve Bayesian Models for Vero Cell Cytotoxicity.
Article in Pharmaceutical research, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed.
- Combined computational and classical medicinal chemistry procedure to disclose novel pyrrole-based compounds as potential antituberculosis agents.Journal of computer-aided molecular design · 2026Article
- MolGramTreeNet: A multimodal molecular property prediction model via grammar tree-constrained molecular representation.iScience · 2026Article
- Antimicrobial and antibiofilm effects of crude and microencapsulated guava leaf extracts againstFrontiers in antibiotics · 2025Article
- Antimicrobial and anti-biofilm activity of a thiazolidinone derivative againstMicrobiology spectrum · 2024Article
- The Experimentalist's Guide to Machine Learning for Small Molecule Design.ACS applied bio materials · 2024Review
- Random Forest Model Predictions Afford Dual-Stage Antimalarial Agents.ACS infectious diseases · 2022Article
- Article
- Chalcones from Angelica keiskei (ashitaba) inhibit key Zika virus replication proteins.Bioorganic chemistry · 2022Article
- Bayesian Modeling and Intrabacterial Drug Metabolism Applied to Drug-ResistantACS infectious diseases · 2021Article
- Targeting Mycobacterium tuberculosis response to environmental cues for the development of effective antitubercular drugs.PLoS biology · 2021Article
- A Machine Learning Strategy for Drug Discovery Identifies Anti-Schistosomal Small Molecules.ACS infectious diseases · 2021Article
- Random Forest Model Prediction of Compound Oral Exposure in the Mouse.ACS pharmacology & translational science · 2021Article
- Using Bibliometric Analysis and Machine Learning to Identify Compounds Binding to Sialidase-1.ACS omega · 2021Article
- A review on machine learning approaches and trends in drug discovery.Computational and structural biotechnology journal · 2021Review
- Pruned Machine Learning Models to Predict Aqueous Solubility.ACS omega · 2020Article
- Machine Learning Platform to Discover Novel Growth Inhibitors of Neisseria gonorrhoeae.Pharmaceutical research · 2020Article
- Magnetite Nanoparticles Functionalized with RNases against Intracellular Infection ofPharmaceutics · 2020Article
- Exploiting machine learning for end-to-end drug discovery and development.Nature materials · 2019Article
Corrections and comments
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Authors and funding
7 authors.
Funding
Abstract
purposeTo advance translational research of potential therapeutic small molecules against infectious microbes, the compounds must display a relative lack of mammalian cell cytotoxicity. Vero cell cytotoxicity (CC
methodsVero cell cytotoxicity assays were identified in PubChem, reformatted, and curated to create a training set with 8741 unique small molecules. These data were used to develop Bayesian classifiers, which were assessed with internal cross-validation, external tests with a set of 193 compounds from our laboratory, and independent validation with an additional diverse set of 1609 unique compounds from PubChem.
resultsEvaluation with independent, external test and validation sets indicated that cytotoxicity Bayesian models constructed with the ECFP_6 descriptor were more accurate than those that used FCFP_6 fingerprints. The best cytotoxicity Bayesian model displayed predictive power in external evaluations, according to conventional and chance-corrected statistics, as well as enrichment factors.
conclusionsThe results from external tests demonstrate that our novel cytotoxicity Bayesian model displays sufficient predictive power to help guide translational research. To assist the chemical tool and drug discovery communities, our curated training set is being distributed as part of the Supplementary Material. Graphical Abstract Naive Bayesian models have been trained with publically available data and offer a useful tool for chemical biology and drug discovery to select for small molecules with a high probability of exhibiting acceptably low Vero cell cytotoxicity.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.