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Fragment Binding to the Nsp3 Macrodomain of SARS-CoV-2 Identified Through Crystallographic Screening and Computational Docking.
Schuller M, Correy GJ, Gahbauer S, Fearon D, Wu T, Díaz RE, Young ID, Martins LC, Smith DH, Schulze-Gahmen U, Owens TW, Deshpande I, Merz GE, Thwin AC, Biel JT, Peters JK, Moritz M, Herrera N, Kratochvil HT; QCRG Structural Biology Consortium; Aimon A, Bennett JM, Neto JB, Cohen AE, Dias A, Douangamath A, Dunnett L, Fedorov O, Ferla MP, Fuchs M, Gorrie-Stone TJ, Holton JM, Johnson MG, Krojer T, Meigs G, Powell AJ; Johannes Gregor Matthias Rack; Rangel VL, Russi S, Skyner RE, Smith CA, Soares AS, Wierman JL, Zhu K, Jura N, Ashworth A, Irwin J, Thompson MC, Gestwicki JE, von Delft F, Shoichet BK, Fraser JS, Ahel I. Schuller M, et al. Among authors: shoichet bk. bioRxiv [Preprint]. 2020 Nov 24:2020.11.24.393405. doi: 10.1101/2020.11.24.393405. bioRxiv. 2020. Update in: Sci Adv. 2021 Apr 14;7(16):eabf8711. doi: 10.1126/sciadv.abf8711 PMID: 33269349 Free PMC article. Updated. Preprint.
Lead discovery using molecular docking.
Shoichet BK, McGovern SL, Wei B, Irwin JJ. Shoichet BK, et al. Curr Opin Chem Biol. 2002 Aug;6(4):439-46. doi: 10.1016/s1367-5931(02)00339-3. Curr Opin Chem Biol. 2002. PMID: 12133718 Review.
Benchmarking sets for molecular docking.
Huang N, Shoichet BK, Irwin JJ. Huang N, et al. Among authors: shoichet bk. J Med Chem. 2006 Nov 16;49(23):6789-801. doi: 10.1021/jm0608356. J Med Chem. 2006. PMID: 17154509 Free PMC article.
Docking and chemoinformatic screens for new ligands and targets.
Kolb P, Ferreira RS, Irwin JJ, Shoichet BK. Kolb P, et al. Among authors: shoichet bk. Curr Opin Biotechnol. 2009 Aug;20(4):429-36. doi: 10.1016/j.copbio.2009.08.003. Epub 2009 Sep 3. Curr Opin Biotechnol. 2009. PMID: 19733475 Free PMC article. Review.
Ligand pose and orientational sampling in molecular docking.
Coleman RG, Carchia M, Sterling T, Irwin JJ, Shoichet BK. Coleman RG, et al. Among authors: shoichet bk. PLoS One. 2013 Oct 1;8(10):e75992. doi: 10.1371/journal.pone.0075992. eCollection 2013. PLoS One. 2013. PMID: 24098414 Free PMC article.
286 results