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Journal of Cheminformatics|July 19, 2024
Reaction rebalancing: a novel approach to curating reaction databasesTieu-Long Phan, Klaus Weinbauer, Thomas Gärtner, et al.Journal of Cheminformatics|May 22, 2024
AiZynthFinder 4.0: developments based on learnings from 3 years of industrial applicationLakshidaa Saigiridharan, Alan Kai Hassen, Helen Lai, et al.Journal of Cheminformatics|June 21, 2024
Physicochemical modelling of the retention mechanism of temperature-responsive polymeric columns for HPLC through machine learning algorithmsElena Bandini, Rodrigo Castellano Ontiveros, Ardiana Kajtazi, et al.Journal of Cheminformatics|June 16, 2024
PubChem synonym filtering process using crowdsourcingSunghwan Kim, Bo Yu, Qingliang Li, et al.Journal of Cheminformatics|May 28, 2024
Consensus holistic virtual screening for drug discovery: a novel machine learning model approachSaid Moshawih, Zhen Hui Bu, Hui Poh Goh, et al.Journal of Cheminformatics|December 18, 2025
RetroScore: graph edit distance-guided retrosynthesis for accessibility scoring with route metricsSinuo Gao, Xiaofei Zhou, Lu Liang, et al.Journal of Cheminformatics|December 19, 2025
A quantum chemical dataset of interacting molecular pairs for chemical reaction studiesSeunghun Jang, Gyoung S NaJournal of Cheminformatics|December 19, 2025
ProjFusNet: deep neural network for peptide precursor prediction using projection-fused protein language model and structural featuresJinjin Li, Fang Fang, Changhang Lin, et al.Journal of Cheminformatics|December 25, 2025
The Human Omnibus of Targetable PocketsKristy A Carpenter, Russ B AltmanJournal of Cheminformatics|May 2, 2024
Leveraging computational tools to combat malaria: assessment and development of new therapeuticsNomagugu B Ncube, Matshawandile Tukulula, Krishna G GovenderPageof 137