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Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science. 2023 Nov 10;382(6671):eabo7201. doi: 10.1126/science.abo7201. Epub 2023 Nov 10.
Science. 2023.
PMID: 37943932
Free PMC article.
SARS-CoV-2 infects the human kidney and drives fibrosis in kidney organoids.
Jansen J, Reimer KC, Nagai JS, Varghese FS, Overheul GJ, de Beer M, Roverts R, Daviran D, Fermin LAS, Willemsen B, Beukenboom M, Djudjaj S, von Stillfried S, van Eijk LE, Mastik M, Bulthuis M, Dunnen WD, van Goor H, Hillebrands JL, Triana SH, Alexandrov T, Timm MC, van den Berge BT, van den Broek M, Nlandu Q, Heijnert J, Bindels EMJ, Hoogenboezem RM, Mooren F, Kuppe C, Miesen P, Grünberg K, Ijzermans T, Steenbergen EJ, Czogalla J, Schreuder MF, Sommerdijk N, Akiva A, Boor P, Puelles VG, Floege J, Huber TB; COVID Moonshot consortium; van Rij RP, Costa IG, Schneider RK, Smeets B, Kramann R.
Jansen J, et al.
Cell Stem Cell. 2022 Feb 3;29(2):217-231.e8. doi: 10.1016/j.stem.2021.12.010. Epub 2021 Dec 25.
Cell Stem Cell. 2022.
PMID: 35032430
Free PMC article.
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Fragment Hotspot Mapping to Identify Selectivity-Determining Regions between Related Proteins.
Smilova MD, Curran PR, Radoux CJ, von Delft F, Cole JC, Bradley AR, Marsden BD.
Smilova MD, et al.
J Chem Inf Model. 2022 Jan 24;62(2):284-294. doi: 10.1021/acs.jcim.1c00823. Epub 2022 Jan 12.
J Chem Inf Model. 2022.
PMID: 35020376
Free PMC article.
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Hotspots API: A Python Package for the Detection of Small Molecule Binding Hotspots and Application to Structure-Based Drug Design.
Curran PR, Radoux CJ, Smilova MD, Sykes RA, Higueruelo AP, Bradley AR, Marsden BD, Spring DR, Blundell TL, Leach AR, Pitt WR, Cole JC.
Curran PR, et al. Among authors: smilova md.
J Chem Inf Model. 2020 Apr 27;60(4):1911-1916. doi: 10.1021/acs.jcim.9b00996. Epub 2020 Apr 2.
J Chem Inf Model. 2020.
PMID: 32207937
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