John Chodera results table
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Description
This page was created by Matteo Ferla, but the data copyright belongs to {name} —enquire with them about it.
Documentation is present:
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ref_mols: a comma separated list of the fragments that inspired the design of the new molecule (codes as they appear in fragalysis - e.g. x0104_0,x0692_0)
- original SMILES: the original SMILES of the compound before any computation was carried out
- Chemgauss4: The Chemgauss4 docking score of the best scoring pose and protonation/tautomeric state to any Mpro structure; more negative is better, and fragments score ~ -10
- ref_pdb: The name of the fragment (and corresponding Mpro fragment structure) with the best scoring hybrid docking pose
- CYS145-warhead dist minimum (A): the minimum distance (in Angstroms) between CYS145 SG and any covalent warhead heavy atom during 10 ns simulation, where distances < 4A indicate the warhead is potentially well-positioned for irreversible binding (covalent inhibitors only)
- CYS145-warhead dist mean (A): the mean distance (in Angstroms) between CYS145 SG and any covalent warhead heavy atom during 10 ns simulation, where distances < 4A indicate the warhead is potentially well-positioned for irreversible binding (covalent inhibitors only)
- CYS145-warhead dist stddev (A): is the standard deviation (in Angstroms) of the distance between CYS145 SG and any covalent warhead heavy atom during 10 ns simulation, where large values may indicate the warhead samples a variety of distances from CYS145 (covalent inhibitors only)
- ref_url: https://discuss.postera.ai/t/ensemble-oedocking-ensemble-hybrid-docking-to-fragment-bound-mpro-structures/1291
- submitter_name: John D. Chodera
- submitter_email: john.chodera@choderalab.org
- submitter_institution: MSKCC
- generation_date: 2020-05-12
- method: ensemble-hybrid-oedocking