Submission Details
Molecule(s):
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)C(=O)N3CC2CCC(=O)NC2)CC1
Design Rationale:
Hybrid of MAT-POS-c2d406ed-1 and VLA-UNK-f702bf1c-5 that appear to be structurally compatible and individually ranked highly in Folding@home Sprint 11: https://fah-public-data-covid19-moonshot-sprints.s3.us-east-2.amazonaws.com/dashboards/sprint-11/sprint-11-2021-12-26-P1800_0A-dimer-neutral-restrained/transformations/index.html
Other Notes:
Adding for easy ingestion into free energy calculations pipeline.