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An open-source drug discovery platform enables ultra-large virtual screens.
Gorgulla C, Boeszoermenyi A, Wang ZF, Fischer PD, Coote PW, Padmanabha Das KM, Malets YS, Radchenko DS, Moroz YS, Scott DA, Fackeldey K, Hoffmann M, Iavniuk I, Wagner G, Arthanari H. Gorgulla C, et al. Nature. 2020 Apr;580(7805):663-668. doi: 10.1038/s41586-020-2117-z. Epub 2020 Mar 9. Nature. 2020. PMID: 32152607 Free PMC article.
A biphenyl inhibitor of eIF4E targeting an internal binding site enables the design of cell-permeable PROTAC-degraders.
Fischer PD, Papadopoulos E, Dempersmier JM, Wang ZF, Nowak RP, Donovan KA, Kalabathula J, Gorgulla C, Junghanns PPM, Kabha E, Dimitrakakis N, Petrov OI, Mitsiades C, Ducho C, Gelev V, Fischer ES, Wagner G, Arthanari H. Fischer PD, et al. Eur J Med Chem. 2021 Jul 5;219:113435. doi: 10.1016/j.ejmech.2021.113435. Epub 2021 Apr 8. Eur J Med Chem. 2021. PMID: 33892272 Free PMC article.
Structural basis of the dynamic human CEACAM1 monomer-dimer equilibrium.
Gandhi AK, Sun ZJ, Kim WM, Huang YH, Kondo Y, Bonsor DA, Sundberg EJ, Wagner G, Kuchroo VK, Petsko GA, Blumberg RS. Gandhi AK, et al. Commun Biol. 2021 Mar 19;4(1):360. doi: 10.1038/s42003-021-01871-2. Commun Biol. 2021. PMID: 33742094 Free PMC article.
A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening.
Gorgulla C, Padmanabha Das KM, Leigh KE, Cespugli M, Fischer PD, Wang ZF, Tesseyre G, Pandita S, Shnapir A, Calderaio A, Gechev M, Rose A, Lewis N, Hutcheson C, Yaffe E, Luxenburg R, Herce HD, Durmaz V, Halazonetis TD, Fackeldey K, Patten JJ, Chuprina A, Dziuba I, Plekhova A, Moroz Y, Radchenko D, Tarkhanova O, Yavnyuk I, Gruber C, Yust R, Payne D, Näär AM, Namchuk MN, Davey RA, Wagner G, Kinney J, Arthanari H. Gorgulla C, et al. iScience. 2021 Feb 19;24(2):102021. doi: 10.1016/j.isci.2020.102021. Epub 2021 Jan 5. iScience. 2021. PMID: 33426509 Free PMC article.
87 results