Towards reproducible structure-based chemical categories for PFAS to inform and evaluate toxicity and toxicokinetic testing. [PDF]
Comput Toxicol, 2022 Patlewicz G +4 more
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Advancing Drug-Drug Interaction Prediction with Biomimetic Improvements: Leveraging the Latest Artificial Intelligence Techniques to Guide Researchers in the Field. [PDF]
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Machine Learning-Enabled Parallel Prediction and Co-Design of Polyimides for Tailored Glass Transition, Dielectric, and Bandgap Properties. [PDF]
ACS OmegaLiang B, Huo W, Wu X, Zheng R.
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Biological Activity Predictions of Ligands Based on Hybrid Molecular Fingerprinting and Ensemble Learning. [PDF]
ACS Omega, 2023 Li M, Zeng M, Zhang H, Chen H, Guan L.
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A substructural epistemic resource logic: theory and modelling applications [PDF]
, 2019 Didier Galmiche +2 more
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Metabolite Identification Data in Drug Discovery, Part 2: Site-of-Metabolism Annotation, Analysis, and Exploration for Machine Learning. [PDF]
Mol PharmChen Y +6 more
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A proposed approach to defining per- and polyfluoroalkyl substances (PFAS) based on molecular structure and formula. [PDF]
Integr Environ Assess Manag, 2023 Gaines LGT, Sinclair G, Williams AJ.
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