This repository contains all the scripts and output for docking and free energy calculations of COVID Moonshot submissions run on Folding@home.
John D. Chodera (MSKCC) <[email protected]>
and Matt Hurley <Matt Hurley <[email protected]>
diamond-structures/
- source structures of SARS-CoV-2 main viral protease from DiamondMX/XChemreceptors/
- receptor structures prepared for docking and simulation by the OpenEye Spruce Toolkitscripts/
- scripts for preparing receptors, docking ligands, and setting up free energy calculationsenvironment.yml
- conda environment used for calculationsmoonshot-submissions/
- input files and docking results for submitted batches of COVID Moonshot compoundscovalent-docking/
- input files and constrained docking results for subset of COVID Moonshot compounds with covalent warheads
redock-fragments/
- generation of ROC to assess recovery of hits from missess in screened fragments2020-04-01-in-stock-and-one-step-synthesis/
- docking of high-priority compounds for initial triage roundmelatonin/
- docking of melatonin and metabolites after observation that x0104 is extremely similar to melatoninsimulation_prep/
- historical scripts and input files used in preparing gromacs expanded ensemble free energy calculations for Folding@home