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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. Among authors: padmanabha das km. 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 community effort in SARS-CoV-2 drug discovery.
Schimunek J, Seidl P, Elez K, Hempel T, Le T, Noé F, Olsson S, Raich L, Winter R, Gokcan H, Gusev F, Gutkin EM, Isayev O, Kurnikova MG, Narangoda CH, Zubatyuk R, Bosko IP, Furs KV, Karpenko AD, Kornoushenko YV, Shuldau M, Yushkevich A, Benabderrahmane MB, Bousquet-Melou P, Bureau R, Charton B, Cirou BC, Gil G, Allen WJ, Sirimulla S, Watowich S, Antonopoulos N, Epitropakis N, Krasoulis A, Itsikalis V, Theodorakis S, Kozlovskii I, Maliutin A, Medvedev A, Popov P, Zaretckii M, Eghbal-Zadeh H, Halmich C, Hochreiter S, Mayr A, Ruch P, Widrich M, Berenger F, Kumar A, Yamanishi Y, Zhang KYJ, Bengio E, Bengio Y, Jain MJ, Korablyov M, Liu CH, Marcou G, Glaab E, Barnsley K, Iyengar SM, Ondrechen MJ, Haupt VJ, Kaiser F, Schroeder M, Pugliese L, Albani S, Athanasiou C, Beccari A, Carloni P, D'Arrigo G, Gianquinto E, Goßen J, Hanke A, Joseph BP, Kokh DB, Kovachka S, Manelfi C, Mukherjee G, Muñiz-Chicharro A, Musiani F, Nunes-Alves A, Paiardi G, Rossetti G, Sadiq SK, Spyrakis F, Talarico C, Tsengenes A, Wade RC, Copeland C, Gaiser J, Olson DR, Roy A, Venkatraman V, Wheeler TJ, Arthanari H, Blaschitz K, Cespugli M, Durmaz V, Fackeldey K, Fischer PD, Gorgulla C, Gruber C, Gruber K, Hetmann M, Kin… See abstract for full author list ➔ Schimunek J, et al. Among authors: padmanabha das km. Mol Inform. 2024 Jan;43(1):e202300262. doi: 10.1002/minf.202300262. Epub 2023 Nov 14. Mol Inform. 2024. PMID: 37833243 Free article.
KIM-1/TIM-1 is a Receptor for SARS-CoV-2 in Lung and Kidney.
Mori Y, Fink C, Ichimura T, Sako K, Mori M, Lee NN, Aschauer P, Padmanabha Das KM, Hong S, Song M, Padera RF, Weins A, Lee LP, Nasr ML, Dekaban GA, Dikeakos JD, Bonventre JV. Mori Y, et al. Among authors: padmanabha das km. medRxiv [Preprint]. 2022 Jan 11:2020.09.16.20190694. doi: 10.1101/2020.09.16.20190694. medRxiv. 2022. PMID: 32995803 Free PMC article. Preprint.
Hypoxia-inducible lipid droplet-associated protein inhibits adipose triglyceride lipase.
Padmanabha Das KM, Wechselberger L, Liziczai M, De la Rosa Rodriguez M, Grabner GF, Heier C, Viertlmayr R, Radler C, Lichtenegger J, Zimmermann R, Borst JW, Zechner R, Kersten S, Oberer M. Padmanabha Das KM, et al. J Lipid Res. 2018 Mar;59(3):531-541. doi: 10.1194/jlr.M082388. Epub 2018 Jan 11. J Lipid Res. 2018. PMID: 29326160 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. Among authors: padmanabha das km. 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.
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. Among authors: padmanabha das km. ChemRxiv [Preprint]. 2020 Jul 24. doi: 10.26434/chemrxiv.12682316. ChemRxiv. 2020. Update in: iScience. 2021 Feb 19;24(2):102021. doi: 10.1016/j.isci.2020.102021. PMID: 33200116 Free PMC article. Updated. Preprint.
Residues of the minimal sequence of G0S2 collectively contribute to ATGL inhibition while C-and N-terminal extensions promote binding to ATGL.
Riegler-Berket L, Wechselberger L, Cerk IK, Padmanabha Das KM, Viertlmayr R, Kulminskaya N, Rodriguez Gamez CF, Schweiger M, Zechner R, Zimmermann R, Oberer M. Riegler-Berket L, et al. Among authors: padmanabha das km. Biochim Biophys Acta Mol Cell Biol Lipids. 2022 Mar;1867(3):159105. doi: 10.1016/j.bbalip.2021.159105. Epub 2022 Jan 10. Biochim Biophys Acta Mol Cell Biol Lipids. 2022. PMID: 35026402 Free article.