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Journal of Cheminformatics|December 12, 2022
An algorithm to classify homologous series within compound datasetsAdelene Lai, Jonas Schaub, Christoph Steinbeck, et al.Journal of Cheminformatics|January 11, 2023
Multimodal data fusion for supervised learning-based identification of USP7 inhibitors: a systematic comparisonWen-Feng Shen, He-Wei Tang, Jia-Bo Li, et al.Journal of Cheminformatics|January 14, 2023
Critical assessment of synthetic accessibility scores in computer-assisted synthesis planningGrzegorz Skoraczyński, Mateusz Kitlas, Błażej Miasojedow, et al.Journal of Cheminformatics|January 19, 2023
COMA: efficient structure-constrained molecular generation using contractive and margin lossesJonghwan Choi, Sangmin Seo, Sanghyun ParkJournal of Cheminformatics|January 22, 2023
Development of an open-source software for isomer enumerationSalomé R Rieder, Marina P Oliveira, Sereina Riniker, et al.Journal of Cheminformatics|December 31, 2022
TCMSID: a simplified integrated database for drug discovery from traditional chinese medicineLiu-Xia Zhang, Jie Dong, Hui Wei, et al.Journal of Cheminformatics|July 8, 2022
In silico prediction of UGT-mediated metabolism in drug-like molecules via graph neural networkMengting Huang, Chaofeng Lou, Zengrui Wu, et al.Journal of Cheminformatics|July 1, 2021
Optimized SQE atomic charges for peptides accessible via a web applicationOndřej Schindler, Tomáš Raček, Aleksandra Maršavelski, et al.Journal of Cheminformatics|July 3, 2021
Nonadditivity in public and inhouse data: implications for drug designD Gogishvili, E Nittinger, C Margreitter, et al.Journal of Cheminformatics|June 21, 2019
KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound imagesIsidro Cortés-Ciriano, Andreas BenderPageof 137