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Journal of Cheminformatics|December 10, 2022
Predicting chemical structure using reinforcement learning with a stack-augmented conditional variational autoencoderHwanhee Kim, Soohyun Ko, Byung Ju Kim, et al.Journal of Cheminformatics|July 16, 2021
Charged aerosol detector response modeling for fatty acids based on experimental settings and molecular features: a machine learning approachRuben Pawellek, Jovana Krmar, Adrian Leistner, et al.Journal of Cheminformatics|December 29, 2020
Predicting in silico electron ionization mass spectra using quantum chemistryShunyang Wang, Tobias Kind, Dean J Tantillo, et al.Journal of Cheminformatics|December 29, 2020
Structure-activity relationship-based chemical classification of highly imbalanced Tox21 datasetsGabriel Idakwo, Sundar Thangapandian, Joseph Luttrell, et al.Journal of Cheminformatics|January 7, 2023
Large-scale prediction of activity cliffs using machine and deep learning methods of increasing complexityShunsuke Tamura, Tomoyuki Miyao, Jürgen BajorathJournal of Cheminformatics|January 2, 2023
MORTAR: a rich client application for in silico molecule fragmentationFelix Bänsch, Jonas Schaub, Betül Sevindik, et al.Journal of Cheminformatics|December 28, 2022
Human-in-the-loop assisted de novo molecular designIiris Sundin, Alexey Voronov, Haoping Xiao, et al.Journal of Cheminformatics|June 7, 2022
Probabilistic metabolite annotation using retention time prediction and meta-learned projectionsConstantino A García, Alberto Gil-de-la-Fuente, Coral Barbas, et al.Journal of Cheminformatics|June 7, 2022
Pharmacological affinity fingerprints derived from bioactivity data for the identification of designer drugsKedan HeJournal of Cheminformatics|December 2, 2022
Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compoundsJürgen Bajorath, Ana L Chávez-Hernández, Miquel Duran-Frigola, et al.Pageof 137