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Virtual Screening with Gnina 1.0.
Sunseri J, Koes DR. Sunseri J, et al. Molecules. 2021 Dec 4;26(23):7369. doi: 10.3390/molecules26237369. Molecules. 2021. PMID: 34885952 Free PMC article.
GNINA 1.0: molecular docking with deep learning.
McNutt AT, Francoeur P, Aggarwal R, Masuda T, Meli R, Ragoza M, Sunseri J, Koes DR. McNutt AT, et al. J Cheminform. 2021 Jun 9;13(1):43. doi: 10.1186/s13321-021-00522-2. J Cheminform. 2021. PMID: 34108002 Free PMC article.
3Dmol.js: molecular visualization with WebGL.
Rego N, Koes D. Rego N, et al. Bioinformatics. 2015 Apr 15;31(8):1322-4. doi: 10.1093/bioinformatics/btu829. Epub 2014 Dec 12. Bioinformatics. 2015. PMID: 25505090 Free PMC article.