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Journal of Cheminformatics|August 30, 2016
Molmil: a molecular viewer for the PDB and beyondGert-Jan Bekker, Haruki Nakamura, Akira R KinjoJournal of Cheminformatics|October 12, 2018
Evaluating parameters for ligand-based modeling with random forest on sparse data setsAlexander Kensert, Jonathan Alvarsson, Ulf Norinder, et al.Journal of Cheminformatics|June 6, 2019
ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK)Sebastian Fritsch, Stefan Neumann, Jonas Schaub, et al.Journal of Cheminformatics|March 13, 2022
Application of deep metric learning to molecular graph similarityDamien E Coupry, Peter PogányJournal of Cheminformatics|March 13, 2022
Deep learning-driven prediction of drug mechanism of action from large-scale chemical-genetic interaction profilesChengyou Liu, Andrew M Hogan, Hunter Sturm, et al.Journal of Cheminformatics|March 16, 2022
Decomposing compounds enables reconstruction of interaction fingerprints for structure-based drug screeningMelissa F Adasme, Sarah Naomi Bolz, Ali Al-Fatlawi, et al.Journal of Cheminformatics|April 2, 2022
Explaining and avoiding failure modes in goal-directed generation of small moleculesMaxime Langevin, Rodolphe Vuilleumier, Marc BianciottoJournal of Cheminformatics|August 11, 2019
PUG-View: programmatic access to chemical annotations integrated in PubChemSunghwan Kim, Paul A Thiessen, Tiejun Cheng, et al.Journal of Cheminformatics|May 18, 2011
AMBIT RESTful web services: an implementation of the OpenTox application programming interfaceNina Jeliazkova, Vedrin JeliazkovJournal of Cheminformatics|June 28, 2011
Consistent two-dimensional visualization of protein-ligand complex seriesKatrin Stierand, Matthias RareyPageof 137