Quantitative evaluation of explainable graph neural networks for molecular property prediction. [PDF]
Patterns (N Y), 2022 Rao J, Zheng S, Lu Y, Yang Y.
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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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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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Explainability Methods from Machine Learning Detect Important Drugs' Atoms in Drug-Target Interactions. [PDF]
J Chem Inf ModelMahindran M +3 more
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Hardware-in-the-Loop experiments in model ice for analysis of ice-induced vibrations of offshore structures. [PDF]
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Using Machine Learning for the Discovery and Development of Multitarget Flavonoid-Based Functional Products in MASLD. [PDF]
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Mining the Hidden Pharmacopeia: Fungal Endophytes, Natural Products, and the Rise of AI-Driven Drug Discovery. [PDF]
Int J Mol SciAl Shami R, Mousa WK.
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