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Journal of Cheminformatics|February 11, 2012
Blind trials of computer-assisted structure elucidation softwareArvin Moser, Mikhail E Elyashberg, Antony J Williams, et al.Journal of Cheminformatics|August 19, 2018
Predictive classification models and targets identification for betulin derivatives as Leishmania donovani inhibitorsYuezhou Zhang, Henri Xhaard, Leo GhemtioJournal of Cheminformatics|January 4, 2026
Molecular graph-based invariant representation learning with environmental inference and subgraph generation for out-of-distribution generalizationHang Zhu, Sisi Yuan, Mingjing Tang, et al.Journal of Cheminformatics|November 18, 2016
Filtered circular fingerprints improve either prediction or runtime performance while retaining interpretabilityMartin Gütlein, Stefan KramerJournal of Cheminformatics|September 30, 2014
InCHlib - interactive cluster heatmap for web applicationsCtibor Skuta, Petr Bartůněk, Daniel SvozilJournal of Cheminformatics|December 16, 2014
Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validationDésirée Baumann, Knut BaumannJournal of Cheminformatics|September 16, 2014
A document classifier for medicinal chemistry publications trained on the ChEMBL corpusGeorge Papadatos, Gerard Jp van Westen, Samuel Croset, et al.Journal of Cheminformatics|August 11, 2015
Standards-based metadata procedures for retrieving data for display or mining utilizing persistent (data-DOI) identifiersMatthew J Harvey, Nicholas J Mason, Andrew McLean, et al.Journal of Cheminformatics|September 1, 2015
MINEs: open access databases of computationally predicted enzyme promiscuity products for untargeted metabolomicsJames G Jeffryes, Ricardo L Colastani, Mona Elbadawi-Sidhu, et al.Journal of Cheminformatics|August 25, 2015
Optimizing drug-target interaction prediction based on random walk on heterogeneous networksAbhik Seal, Yong-Yeol Ahn, David J WildPageof 137