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Journal of Cheminformatics|September 27, 2025
PKSmart: an open-source computational model to predict intravenous pharmacokinetics of small moleculesSrijit Seal, Maria-Anna Trapotsi, Manas Mahale, et al.Journal of Cheminformatics|September 30, 2025
MolPrice: assessing synthetic accessibility of molecules based on market valueFriedrich Hastedt, Klaus Hellgardt, Sophia Yaliraki, et al.Journal of Cheminformatics|September 23, 2025
Cheminformatics Microservice V3: a web portal for chemical structure manipulation and analysisKohulan Rajan, Venkata Chandrasekhar, Nisha Sharma, et al.Journal of Cheminformatics|December 18, 2020
MET: a Java package for fast molecule equivalence testingJördis-Ann Schüler, Steffen Rechner, Matthias Müller-HannemannJournal of Cheminformatics|December 29, 2020
Chemoinformatics-based enumeration of chemical libraries: a tutorialFernanda I Saldívar-González, C Sebastian Huerta-García, José L Medina-FrancoJournal of Cheminformatics|June 11, 2021
LigTMap: ligand and structure-based target identification and activity prediction for small molecular compoundsFaraz Shaikh, Hio Kuan Tai, Nirali Desai, et al.Journal of Cheminformatics|May 31, 2022
Chemical reaction network knowledge graphs: the OntoRXN ontologyDiego Garay-Ruiz, Carles BoJournal of Cheminformatics|June 12, 2022
KNIME workflow for retrieving causal drug and protein interactions, building networks, and performing topological enrichment analysis demonstrated by a DILI case studyBarbara Füzi, Rahuman S Malik-Sheriff, Emma J Manners, et al.Journal of Cheminformatics|June 10, 2021
GNINA 1.0: molecular docking with deep learningAndrew T McNutt, Paul Francoeur, Rishal Aggarwal, et al.Journal of Cheminformatics|January 11, 2021
Profiling and analysis of chemical compounds using pointwise mutual informationI Čmelo, M Voršilák, D SvozilPageof 137