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Journal of Cheminformatics|August 13, 2016
Large-scale ligand-based predictive modelling using support vector machinesJonathan Alvarsson, Samuel Lampa, Wesley Schaal, et al.Journal of Cheminformatics|February 11, 2025
FluoBase: a fluorinated agents databaseRafal Mulka, Dan Su, Wen-Shuo Huang, et al.Journal of Cheminformatics|February 5, 2025
Barlow Twins deep neural network for advanced 1D drug-target interaction predictionMaximilian G Schuh, Davide Boldini, Annkathrin I Bohne, et al.Journal of Cheminformatics|February 3, 2025
PretoxTM: a text mining system for extracting treatment-related findings from preclinical toxicology reportsJavier Corvi, Nicolás Díaz-Roussel, José M Fernández, et al.Journal of Cheminformatics|January 31, 2025
MLinvitroTox reloaded for high-throughput hazard-based prioritization of high-resolution mass spectrometry dataKatarzyna Arturi, Eliza J Harris, Lilian Gasser, et al.Journal of Cheminformatics|November 29, 2024
Group graph: a molecular graph representation with enhanced performance, efficiency and interpretabilityPiao-Yang Cao, Yang He, Ming-Yang Cui, et al.Journal of Cheminformatics|November 27, 2024
GT-NMR: a novel graph transformer-based approach for accurate prediction of NMR chemical shiftsHaochen Chen, Tao Liang, Kai Tan, et al.Journal of Cheminformatics|November 26, 2024
Molecular identification via molecular fingerprint extraction from atomic force microscopy imagesManuel González Lastre, Pablo Pou, Miguel Wiche, et al.Journal of Cheminformatics|December 24, 2024
AttenhERG: a reliable and interpretable graph neural network framework for predicting hERG channel blockersTianbiao Yang, Xiaoyu Ding, Elizabeth McMichael, et al.Journal of Cheminformatics|November 15, 2024
Accelerated hit identification with target evaluation, deep learning and automated labs: prospective validation in IRAK1Gintautas Kamuntavičius, Alvaro Prat, Tanya Paquet, et al.Pageof 137