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Perspectives on SARS-CoV-2 Main Protease Inhibitors.
Gao K, Wang R, Chen J, Tepe JJ, Huang F, Wei GW. Gao K, et al. J Med Chem. 2021 Dec 9;64(23):16922-16955. doi: 10.1021/acs.jmedchem.1c00409. Epub 2021 Nov 19. J Med Chem. 2021. PMID: 34798775 Free PMC article. Review.
MathDL: mathematical deep learning for D3R Grand Challenge 4.
Nguyen DD, Gao K, Wang M, Wei GW. Nguyen DD, et al. Among authors: gao k. J Comput Aided Mol Des. 2020 Feb;34(2):131-147. doi: 10.1007/s10822-019-00237-5. Epub 2019 Nov 16. J Comput Aided Mol Des. 2020. PMID: 31734815 Free PMC article.
Are 2D fingerprints still valuable for drug discovery?
Gao K, Nguyen DD, Sresht V, Mathiowetz AM, Tu M, Wei GW. Gao K, et al. Phys Chem Chem Phys. 2020 Apr 29;22(16):8373-8390. doi: 10.1039/d0cp00305k. Phys Chem Chem Phys. 2020. PMID: 32266895 Free PMC article.
Machine intelligence design of 2019-nCoV drugs.
Gao K, Nguyen DD, Wang R, Wei GW. Gao K, et al. bioRxiv [Preprint]. 2020 Feb 4:2020.01.30.927889. doi: 10.1101/2020.01.30.927889. bioRxiv. 2020. PMID: 32511308 Free PMC article. Preprint.
Potentially highly potent drugs for 2019-nCoV.
Nguyen DD, Gao K, Chen J, Wang R, Wei GW. Nguyen DD, et al. Among authors: gao k. bioRxiv [Preprint]. 2020 Feb 13:2020.02.05.936013. doi: 10.1101/2020.02.05.936013. bioRxiv. 2020. PMID: 32511344 Free PMC article. Preprint.
Repositioning of 8565 Existing Drugs for COVID-19.
Gao K, Nguyen DD, Chen J, Wang R, Wei GW. Gao K, et al. J Phys Chem Lett. 2020 Jul 2;11(13):5373-5382. doi: 10.1021/acs.jpclett.0c01579. Epub 2020 Jun 23. J Phys Chem Lett. 2020. PMID: 32543196 Free PMC article.
3,114 results