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Journal of Cheminformatics|June 10, 2025
UMAP-based clustering split for rigorous evaluation of AI models for virtual screening on cancer cell linesQianrong Guo, Saiveth Hernandez-Hernandez, Pedro J BallesterJournal of Cheminformatics|February 3, 2026
SPARFlow: a KNIME workflow for integrated structure-activity or structure-property relationship analysisElier E Abreu-Martínez, Karina Martinez-Mayorga, Gabriel MerinoJournal of Cheminformatics|February 10, 2026
Enzyformer: a two-stage pretrained model for enzymatic retrosynthesisTiantao Liu, Jiangcheng Xu, Xinke Zhan, et al.Journal of Cheminformatics|February 5, 2026
Cosynllm: predicting drug combination synergy with LLM-generated descriptionsSuwan Mao, Wenjie Tang, Li Li, et al.Journal of Cheminformatics|March 22, 2025
Anticipating protein evolution with successor sequence predictorRayyan Tariq Khan, Pavel Kohout, Milos Musil, et al.Journal of Cheminformatics|May 10, 2013
The ChEMBL database as linked open dataEgon L Willighagen, Andra Waagmeester, Ola Spjuth, et al.Journal of Cheminformatics|May 23, 2013
JSME: a free molecule editor in JavaScriptBruno Bienfait, Peter ErtlJournal of Cheminformatics|July 12, 2013
Inferring multi-target QSAR models with taxonomy-based multi-task learningLars Rosenbaum, Alexander Dörr, Matthias R Bauer, et al.Journal of Cheminformatics|January 25, 2013
InChI - the worldwide chemical structure identifier standardStephen Heller, Alan McNaught, Stephen Stein, et al.Journal of Cheminformatics|January 16, 2013
Enhanced ranking of PknB Inhibitors using data fusion methodsAbhik Seal, Perumal Yogeeswari, Dharmaranjan Sriram, et al.Pageof 137