Uncertainty Quantification in Molecular Machine Learning for Property Predictions under Data Shifts. [PDF]
J Chem Inf ModelParrondo-Pizarro R +2 more
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FLUFF-BALL, a Fuzzy Superposition and QSAR Technique - Towards an Automated Computational Detection of Biologically Active Compounds Using Multivariate Methods (FLUFF-BALL, sumea superpositio ja QSAR-menetelmä - Tavoitteena bioaktiivisten molekyylien automaattinen tietokoneavusteinen tunnistaminen hyödyntäen monimuuttujamenetelmiä) [PDF]
Korhonen, Samuli-Petrus
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Screening of potential ligands from the ZINC database with RAC1B using molecular docking and dynamics simulation analysis. [PDF]
BioinformationVerma K, Pillai L.
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Benzo[<i>d</i>]imidazole anchored oxadiazole derivatives: synthesis, characterization, biological evaluation, <i>in silico</i> docking and ADME-T analysis. [PDF]
RSC AdvSalluri YR, Chepuri K, Anwar S.
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Holistic concept guided quality control of traditional Chinese medicines for optimizing bioavailability. [PDF]
Chin MedTian Y +8 more
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Molecular docking and pharmacokinetics of benzimidazole-based FtsZ inhibitors for tuberculosis. [PDF]
Sci RepSonwane PN, Kumbhare MR.
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Phytochemical Profiling, Antioxidant, and Broad-Spectrum Antimicrobial Activities of <i>Origanum vulgare</i> Essential Oil with Molecular Docking and ADME Insights. [PDF]
ACS OmegaTouaitia R +5 more
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Advancing PROTAC Discovery Through Artificial Intelligence: Opportunities, Challenges, and Future Directions. [PDF]
Pharmaceuticals (Basel)Park KS, Jeon M.
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Genetic underpinnings of type-2 diabetes (T2D) with colorectal cancer (CRC): In-silico discovery of common molecular signatures, pathogenetic processes and therapeutic candidates. [PDF]
J Genet Eng BiotechnolAhmmed R +7 more
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