Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

We present a supercomputer-driven pipeline for in-silico drug discovery using enhanced sampling molecular dynamics (MD) and ensemble docking. Ensemble docking makes use of MD results by docking compound databases into representative protein binding-site conformations, thus taking into account the dy...

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Udgivet i:ChemRxiv
Main Authors: Acharya, A., Agarwal, R., Baker, M., Baudry, J., Bhowmik, D., Boehm, S., Byler, K. G., Coates, L., Chen, S.Y., Cooper, C.J., Demerdash, O., Daidone, I., Eblen, J.D., Ellingson, S., Forli, S., Glaser, J., Gumbart, J. C., Gunnels, J., Hernandez, O., Irle, S., Larkin, J., Lawrence, T.J., LeGrand, S., Liu, S.-H., Mitchell, J.C., Park, G., Parks, J.M., Pavlova, A., Petridis, L., Poole, D., Pouchard, L., Ramanathan, A., Rogers, D., Santos-Martins, D., Scheinberg, A., Sedova, A., Shen, S., Smith, J.C., Smith, M.D., Soto, C., Tsaris, A., Thavappiragasam, M., Tillack, A.F., Vermaas, J.V., Vuong, V.Q., Yin, J., Yoo, S., Zahran, M., Zanetti-Polzi, L.
Format: Artigo
Sprog:Inglês
Udgivet: ChemRxiv 2020
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Article
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC7668744/
https://ncbi.nlm.nih.gov/pubmed/33200117
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.26434/chemrxiv.12725465
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