Results 1 to 10 of about 690 (186)

Quantitative evaluation of explainable graph neural networks for molecular property prediction. [PDF]

Patterns (N Y), 2022
Rao J, Zheng S, Lu Y, Yang Y.
europepmc   +1 more source

Interpretable QSAR and Complementary Docking for PARP1 Inhibitor Prioritization: Reliability Stratification and Near-Domain Screening. [PDF]

Pharmaceuticals (Basel)
Elsayad AM, Elsayad KA.
europepmc   +1 more source

Semantic Cut Elimination for the Logic of Bunched Implications and Structural Extensions, Formalized in Coq

, 2022
Frumin D.
europepmc   +1 more source

Metabolite Identification Data in Drug Discovery, Part 2: Site-of-Metabolism Annotation, Analysis, and Exploration for Machine Learning. [PDF]

Mol Pharm
Chen Y, Winiwarter S, Jacob RA, Ahlqvist M, Mazzolari A, Miljković F, Kirchmair J.   +6 more
europepmc   +1 more source

Dual-Site Acetylcholinesterase Inhibition and Multiscale Stability of Fused Quinoline Sulfonamides: A Chemoinformatic GA-MLR and Molecular Dynamics Study. [PDF]

Int J Mol Sci
Nilewar SS, Chavan AD, Pradhan AR, Tripathy AA, Bandaru N, Dudhe PB, Kumar PK, Lodha S, Muteeb G, Peredo-Valderrama I, Naranjo-Redondo AJ, Pawar TJ.   +11 more
europepmc   +1 more source

Machine Learning-Based Prediction of Rule Violations for Drug-Likeness Assessment in Peptide Molecules Using Random Forest Models. [PDF]

Int J Mol Sci
Lambev M, Dimitrova D, Mihaylova S.
europepmc   +1 more source

Explainability Methods from Machine Learning Detect Important Drugs' Atoms in Drug-Target Interactions. [PDF]

J Chem Inf Model
Mahindran M, Liu Q, Kadambalithaya VM, Kalinina OV.   +3 more
europepmc   +1 more source

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]

Metabolites
Pedišius V, Stratton T, Taujenis L, Jakštas V, Tamošiūnas V.   +4 more
europepmc   +1 more source

Hardware-in-the-Loop experiments in model ice for analysis of ice-induced vibrations of offshore structures. [PDF]

Sci Rep
Hammer TC, Hendrikse H.
europepmc   +1 more source

Using Machine Learning for the Discovery and Development of Multitarget Flavonoid-Based Functional Products in MASLD. [PDF]

Molecules
Kuznetsov M, Klein E, Velina D, Mutallibzoda S, Orlovtseva O, Tefikova S, Klyuchnikova D, Nikitin I.   +7 more
europepmc   +1 more source