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Journal of Cheminformatics|November 15, 2021
Molecular generation by Fast Assembly of (Deep)SMILES fragmentsFrancois Berenger, Koji TsudaJournal of Cheminformatics|November 28, 2021
Chemical toxicity prediction based on semi-supervised learning and graph convolutional neural networkJiarui Chen, Yain-Whar Si, Chon-Wai Un, et al.Journal of Cheminformatics|November 14, 2021
Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansionZi-Yi Yang, Li Fu, Ai-Ping Lu, et al.Journal of Cheminformatics|January 11, 2022
Uncertainty-aware prediction of chemical reaction yields with graph neural networksYoungchun Kwon, Dongseon Lee, Youn-Suk Choi, et al.Journal of Cheminformatics|November 26, 2021
The effect of noise on the predictive limit of QSAR modelsScott S Kolmar, Christopher M GrulkeJournal of Cheminformatics|December 25, 2021
TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acidsDavid Ferro-Costas, Irea Mosquera-Lois, Antonio Fernández-RamosJournal of Cheminformatics|August 3, 2019
Fast, efficient fragment-based coordinate generation for Open BabelNaruki Yoshikawa, Geoffrey R HutchisonJournal of Cheminformatics|February 11, 2021
ChemSpectra: a web-based spectra editor for analytical dataYu-Chieh Huang, Pierre Tremouilhac, An Nguyen, et al.Journal of Cheminformatics|December 10, 2016
Programmatic conversion of crystal structures into 3D printable files using JmolVincent F Scalfani, Antony J Williams, Valery Tkachenko, et al.Journal of Cheminformatics|November 24, 2021
Unexpected similarity between HIV-1 reverse transcriptase and tumor necrosis factor binding sites revealed by computer visionMerveille Eguida, Didier RognanPageof 137