التفاصيل البيبلوغرافية
| العنوان: |
Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. |
| المؤلفون: |
Boby, M.L., Fearon, D., Ferla, M., Filep, M., Koekemoer, L., Robinson, M.C., Chodera, J.D., Lee, A.A., London, N., Delft, A. von, Delft, F. von, Achdout, H., Aimon, A., Alonzi, D.S., Arbon, R., Aschenbrenner, J.C., Balcomb, B.H., Bar-David, E., Barr, H., Ben-Shmuel, A., Bennett, J., Bilenko, V.A., Borden, B., Boulet, P., Bowman, G.R., Brewitz, L., Brun, J., Bvnbs, S., Calmiano, M., Carbery, A., Carney, D.W., Cattermole, E., Chang, E., Chernyshenko, E., Clyde, A., Coffland, J.E., Cohen, G., Cole, J.C., Contini, A., Cox, L., Croll, T.I., Cvitkovic, M., Jonghe, S. De, Dias, A., Donckers, K., Dotson, D.L., Douangamath, A., Duberstein, S., Dudgeon, T., Dunnett, L.E., Eastman, P., Erez, N., Eyermann, C.J., Fairhead, M., Fate, G., Fedorov, O., Fernandes, R.S., Ferrins, L., Foster, R., Foster, H., Fraisse, L., Gabizon, R., García-Sastre, A., Gawriljuk, V.O., Gehrtz, P., Gileadi, C., Giroud, C., Glass, W.G., Glen, R.C., Glinert, I., Godoy, A.S., Gorichko, M., Gorrie-Stone, T., Griffen, E.J., Haneef, A., Hassell Hart, S, Heer, J., Henry, M., Hill, M., Horrell, S., Huang, Q.Y.J., Huliak, V.D., Hurley, M.F.D., Israely, T., Jajack, A., Jansen, J, Jnoff, E., Jochmans, D., John, T., Kaminow, B., Kang, L., Kantsadi, A.L., Kenny, P.W., Kiappes, J.L., Kinakh, S.O., Kovar, B., Krojer, T., La, V.N.T., Laghnimi-Hahn, S., Lefker, B.A., Levy, H., Lithgo, R.M., Logvinenko, I.G., Lukacik, P., Macdonald, H.B., MacLean, E.M., Makower, L.L., Malla, T.R., Marples, P.G., Matviiuk, T., McCorkindale, W., McGovern, B.L., Melamed, S., Melnykov, K.P., Michurin, O., Miesen, P., Mikolajek, H., Milne, B.F., Minh, D., Morris, A., Morris, G.M., Morwitzer, M.J., Moustakas, D., Mowbray, C.E., Nakamura, A.M., Neto, J.B., Neyts, J., Nguyen, L, Noske, G.D., Oleinikovas, V., Oliva, G., Overheul, G.J., Owen, C.D., Pai, R., Pan, J., Paran, N., Payne, A.M., Perry, B., Pingle, M., Pinjari, J., Politi, B., Powell, A., Pšenák, V., Pulido, I., Puni, R., Rangel, V.L., Reddi, R.N., Rees, P., Reid, S.P., Reid, L., Resnick, E., Ripka, E.G., Robinson, R.P., Rodriguez-Guerra, J., Rosales, R., Rufa, D.A., Saar, K., Saikatendu, K.S., Salah, E., Schaller, D., Scheen, J., Schiffer, C.A., Schofield, C.J., Shafeev, M., Shaikh, A., Shaqra, A.M., Shi, J., Shurrush, K., Singh, S., Sittner, A., Sjö, P., Skyner, R., Smalley, A., Smeets, B., Smilova, M.D., Solmesky, L.J., Spencer, J., Strain-Damerell, C., Swamy, V., Tamir, H., Taylor, J.C., Tennant, R.E., Thompson, W., Thompson, A., Tomásio, S., Tomlinson, C.W.E., Tsurupa, I.S., Tumber, A., Vakonakis, I., Rij, R.P. van, Vangeel, L., Varghese, F.S., Vaschetto, M., Vitner, E.B., Voelz, V., Volkamer, A., Walsh, M.A., Ward, W., Weatherall, C., Weiss, S., White, K.M., Wild, C.F., Witt, K.D., Wittmann, M., Wright, N., Yahalom-Ronen, Y., Yilmaz, N.K., Zaidmann, D., Zhang, I., Zidane, H., Zitzmann, N., Zvornicanin, S.N. |
| المصدر: |
Science, 382, 6671, pp. eabo7201 |
| سنة النشر: |
2023 |
| المجموعة: |
Radboud University: DSpace |
| مصطلحات موضوعية: |
All institutes and research themes of the Radboud University Medical Center, Radboudumc 11: Renal disorders Pathology, Radboudumc 4: lnfectious Diseases and Global Health Medical Microbiology |
| الوصف: |
Contains fulltext : 300172.pdf (Publisher’s version ) (Closed access) ; We report the results of the COVID Moonshot, a fully open-science, crowdsourced, and structure-enabled drug discovery campaign targeting the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease. We discovered a noncovalent, nonpeptidic inhibitor scaffold with lead-like properties that is differentiated from current main protease inhibitors. Our approach leveraged crowdsourcing, machine learning, exascale molecular simulations, and high-throughput structural biology and chemistry. We generated a detailed map of the structural plasticity of the SARS-CoV-2 main protease, extensive structure-activity relationships for multiple chemotypes, and a wealth of biochemical activity data. All compound designs (>18,000 designs), crystallographic data (>490 ligand-bound x-ray structures), assay data (>10,000 measurements), and synthesized molecules (>2400 compounds) for this campaign were shared rapidly and openly, creating a rich, open, and intellectual property-free knowledge base for future anticoronavirus drug discovery. |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
unknown |
| العلاقة: |
https://repository.ubn.ru.nl/handle/2066/300172Test |
| DOI: |
10.1126/science.abo7201 |
| الإتاحة: |
https://doi.org/10.1126/science.abo7201Test
https://repository.ubn.ru.nl/handle/2066/300172Test |
| رقم الانضمام: |
edsbas.C3124DBB |
| قاعدة البيانات: |
BASE |
