Multistep High-Throughput Virtual Screening of 36 Million Commercially Available Compounds for the Identification of Novel Inhibitors Targeting SARS-CoV-2 Main Protease
| Main Authors: | Patrik Nikolić, Matea Turalija, Vedran Miletić |
|---|---|
| Format: | Article Journal |
| Bahasa: | eng |
| Terbitan: |
, 2021
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| Subjects: | |
| Online Access: |
https://zenodo.org/record/5854978 |
Daftar Isi:
- The data includes: output from the structure filtering protocol performed with RDKit using a Python script, input, intermediate, and output data for all molecular docking simulations done with RxDock (initial, second, and final pass), and all trajectories and associated data for compounds simulated with GROMACS and presented in the paper.