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Journal of Cheminformatics|June 3, 2014
A rotation-translation invariant molecular descriptor of partial charges and its use in ligand-based virtual screeningFrancois Berenger, Arnout Voet, Xiao Yin Lee, et al.Journal of Cheminformatics|February 4, 2026
UGTformer: a pretrained graph transformer model for predicting UDP-glucuronosyltransferase-mediated drug metabolismMeiling Zhan, Xiang Li, Le Xiong, et al.Journal of Cheminformatics|January 28, 2026
STRIKER: a spectral metadata repairing tool for expanding the comprehensiveness of spectral librariesAhmed Karam, Asmaa Ramzy, Taghreed Khaled Abdelmoneim, et al.Journal of Cheminformatics|November 16, 2022
MDDI-SCL: predicting multi-type drug-drug interactions via supervised contrastive learningShenggeng Lin, Weizhi Chen, Gengwang Chen, et al.Journal of Cheminformatics|February 4, 2023
Explainable uncertainty quantifications for deep learning-based molecular property predictionChu-I Yang, Yi-Pei LiJournal of Cheminformatics|December 10, 2025
Machine learning to predict food effects during drug development: a comprehensive reviewAlam Shah, Fulin Bi, Jin YangJournal of Cheminformatics|December 5, 2025
NOCTIS: open-source toolkit that turns reaction data into actionable graph networksNataliya Lopanitsyna, Marta Pasquini, Marco StentaJournal of Cheminformatics|December 6, 2025
Multi-MoleScale: a multi-scale approach for molecular property prediction with graph contrastive and sequence learningXinpo Lou, Jianxiu Cai, Shirley W I SiuJournal of Cheminformatics|September 19, 2012
OMG: Open Molecule GeneratorJulio E Peironcely, Miguel Rojas-Chertó, Davide Fichera, et al.Journal of Cheminformatics|March 20, 2010
Evaluation of a Bayesian inference network for ligand-based virtual screeningBeining Chen, Christoph Mueller, Peter WillettPageof 137