Alessandro Contini results table
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Description
This page was created by Matteo Ferla, but the data copyright belongs to Alessandro Contini —enquire with them about it.
Documentation is present:
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submitter_name: Alessandro Contini
- submitter_email: alessandro.contini@unimi.it
- submitter_institution: Universtity of Milan
- generation_date: 2020-04-19
- method: Nwat MM-GBSA covalent run 1
- original SMILES: molecule smiles
- ref_url: https://discuss.postera.ai/t/results-from-nwat-mmgbsa-workflow-on-covalent-warheads/1225
- ref_mols: reference molecules
- ref_pdb: All ligands were evaluated against Mpro-x0830_0
- Name: Moonshot compound ID (text)
- ChemPlp: ChemPlp score from PLANTS docking (float)
- MM-GBSA Nwat=0: Nwat MM-GBSA with 0 waters (float)
- STDEV0: Std Dev for 0 waters (float)
- MM-GBSA Nwat=30: Nwat MM-GBSA with 30 waters (float)
- STDEV30: Std Dev for 30 waters (float)
- MM-GBSA Nwat=60: Nwat MM-GBSA with 60 waters (float)
- STDEV60: Std Dev for 60 waters (float)
- ST.DEV < 10%: Is the Std Dev less than 10% for the nwat=30 data (boolean)
- RMSD LIG < 2: Is the RMSD of the ligand over the MD run less that 2A (boolean)
- DIST < 5: In the docking pose is the distance of the warhead to the Cys145 thiol less than 5A (boolean)
- DIST < 3.5: In the docking pose is the distance of the warhead to the Cys145 thiol less than 3.5A (boolean)