Implementing Annotation Confidence Scoring in Untargeted Mass Spectrometry Workflows for Small Molecule Analysis. [PDF]
Anal ChemKrakko D, Tautenhahn R, Stutts WL.
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Metabolite Identification Data in Drug Discovery, Part 2: Site-of-Metabolism Annotation, Analysis, and Exploration for Machine Learning. [PDF]
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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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Dual-Site Acetylcholinesterase Inhibition and Multiscale Stability of Fused Quinoline Sulfonamides: A Chemoinformatic GA-MLR and Molecular Dynamics Study. [PDF]
Int J Mol SciNilewar SS +11 more
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Machine Learning-Based Prediction of Rule Violations for Drug-Likeness Assessment in Peptide Molecules Using Random Forest Models. [PDF]
Int J Mol SciLambev M, Dimitrova D, Mihaylova S.
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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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Detecting and Grouping In-Source Fragments with Low-Energy Stepped HCD, Together with MS3, Increases Identification Confidence in Untargeted LC-Orbitrap Metabolomics of Plantago lanceolata Leaves and P. ovata Husk. [PDF]
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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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Hardware-in-the-Loop experiments in model ice for analysis of ice-induced vibrations of offshore structures. [PDF]
Sci RepHammer TC, Hendrikse H.
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