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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...
Autores principales: | , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
ChemRxiv
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7668744/ https://www.ncbi.nlm.nih.gov/pubmed/33200117 http://dx.doi.org/10.26434/chemrxiv.12725465 |