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Ligand-based and structure-based studies to develop predictive models for SARS-CoV-2 main protease inhibitors through the 3d-qsar.com portal.
J Comput Aided Mol Des. 2022 Jul;36(7):483-505. doi: 10.1007/s10822-022-00460-7. Epub 2022 Jun 18.
J Comput Aided Mol Des. 2022.
PMID: 35716228
Free PMC article.
Machine Learning Data Augmentation as a Tool to Enhance Quantitative Composition-Activity Relationships of Complex Mixtures. A New Application to Dissect the Role of Main Chemical Components in Bioactive Essential Oils.
Ragno A, Baldisserotto A, Antonini L, Sabatino M, Sapienza F, Baldini E, Buzzi R, Vertuani S, Manfredini S.
Ragno A, et al.
Molecules. 2021 Oct 17;26(20):6279. doi: 10.3390/molecules26206279.
Molecules. 2021.
PMID: 34684861
Free PMC article.
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