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Journal of Cheminformatics|April 15, 2024
Mind your prevalence!Sébastien J J Guesné, Thierry Hanser, Stéphane Werner, et al.Journal of Cheminformatics|December 19, 2023
Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data setsMaria H Rasmussen, Chenru Duan, Heather J Kulik, et al.Journal of Cheminformatics|December 19, 2023
Ilm-NMR-P31: an open-access <sup>31</sup>P nuclear magnetic resonance database and data-driven prediction of <sup>31</sup>P NMR shiftsJasmin Hack, Moritz Jordan, Alina Schmitt, et al.Journal of Cheminformatics|December 20, 2023
A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open DatabaseAntanas Vaitkus, Andrius Merkys, Thomas Sander, et al.Journal of Cheminformatics|January 11, 2024
Cobdock: an accurate and practical machine learning-based consensus blind docking methodSadettin Y Ugurlu, David McDonald, Huangshu Lei, et al.Journal of Cheminformatics|January 13, 2024
BioisoIdentifier: an online free tool to investigate local structural replacements from PDBTinghao Zhang, Shaohua Sun, Runzhou Wang, et al.Journal of Cheminformatics|January 4, 2024
Structure-based, deep-learning models for protein-ligand binding affinity predictionDebby D Wang, Wenhui Wu, Ran WangJournal of Cheminformatics|January 4, 2024
InterDILI: interpretable prediction of drug-induced liver injury through permutation feature importance and attention mechanismSoyeon Lee, Sunyong YooJournal of Cheminformatics|January 4, 2024
Relative molecule self-attention transformerŁukasz Maziarka, Dawid Majchrowski, Tomasz Danel, et al.Journal of Cheminformatics|June 14, 2026
Experimental dipole moment prediction with a progressive 2D-3D hybrid framework and twin-pair-based diagnostic evaluationSadettin Y Ugurlu, Shan HePageof 137