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Delta Machine Learning to Improve Scoring-Ranking-Screening Performances of Protein-Ligand Scoring Functions.
Yang C, Zhang Y. Yang C, et al. J Chem Inf Model. 2022 Jun 13;62(11):2696-2712. doi: 10.1021/acs.jcim.2c00485. Epub 2022 May 17. J Chem Inf Model. 2022. PMID: 35579568 Free PMC article. Review.
In this work, by expanding the training set, developing physically meaningful features, employing our recently developed linear empirical scoring function Lin_F9 (Yang, C. J. Chem. Inf. Model. 2021, 61, 4630-4644) as the baseline, and applying extreme gradient boost …
In this work, by expanding the training set, developing physically meaningful features, employing our recently developed linear empirical sc …
De novo Design of SARS-CoV-2 Main Protease Inhibitors.
Fischer C, Vepřek NA, Peitsinis Z, Rühmann KP, Yang C, Spradlin JN, Dovala D, Nomura DK, Zhang Y, Trauner D. Fischer C, et al. Among authors: yang c. Synlett. 2021 Aug;33(5):458-463. doi: 10.1055/a-1582-0243. Epub 2021 Aug 10. Synlett. 2021. PMID: 35282568 Free PMC article.
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