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TomkUCL
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SARS-CoV-2-Helicase-nsp13-Public-Antivirals-Virtual-Screening-Project
A repository for public suggestions towards SARS-COV-2 helicase antivirals using publicly-available software.
Apache License 2.0
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Public Drug Design Ideas
#8
TomkUCL
opened
1 month ago
0
Virtual screening of thousands of ligands at home using free, open-source software (DataWarrior, Gypsum-DL, Open Babel, AutoDock Vina 1.2.3, LigGrep, Python/Perl Scripts, WSL).).
#7
TomkUCL
opened
2 months ago
4
Protein-Ligand Molecular Dynamics (MD) Simulations using GROMACS
#6
TomkUCL
opened
4 months ago
13
Filtering docked poses to improve virtual-screening hit rates using LigGrep.
#5
TomkUCL
opened
4 months ago
4
Running AutoDock Vina (rigid receptor)
#4
TomkUCL
opened
4 months ago
6
Creating a Combinatorial Chemical Library based on Fragment-Protein Co-Crystal Structures in the PDB (FBDD) using Free, Open-Source Software (DataWarrior)
#3
TomkUCL
opened
4 months ago
0
Using an open-source program (Gypsum-DL) for preparing small-molecule libraries for structure-based virtual screening
#2
TomkUCL
opened
4 months ago
7
How to run an AutoDock Vina Virtual Screen against SARS-CoV-2 Helicase (Nsp13) at Home
#1
TomkUCL
opened
4 months ago
6