Fragmenstein NSP3 Mergers
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Fragmenstein NSP3 Mergers 2020-10-06
Fragmenstein auto-mergers.
For files and notes see NSP3 data on GitHub.
Fields
- original SMILES: molecule smiles
- N_diff_atoms: Difference in number of heavy atoms between the merger and the hits (negative: atoms added, positive: atoms merged)
- ref_pdb: All ligands were evaluated against the apo of Rosetta-ED-guided-minimised 6WOJ
- LE: Ligand efficiency (kcal/mol/N_heavy)
- %Rank: Sorted by 2.0x RSMD (high is bad) + 1.0x ligand efficiency (high is bad) - 3.0x N_constrained_atoms/(20+N_constrained_atoms) + 5.0x N_unconstrained_atoms/N_constrained_atoms
- disregarded: Fragments rejected for mapping
- ∆∆G: Difference in Gibbs Free energy relative to unbound molecule in kcal/mol (ref2015 scorefxn; negative=Good)
- submitter_email: matteo@well.ox.ac.uk
- regarded: Fragments used for mapping
- ref_mols: all reference molecules
- submitter_institution: Universtity of Oxford
- N_hits: Number of hits used
- comRMSD: Combined RMSD from the atoms of the fragments that contributed to the position of the followup
- submitter_name: Matteo Ferla
- ref_url: https://github.com/matteoferla/NSP3-macrodomain
- method: Fragmenstein-top-automerger
- N_constrained_atoms: Number of atoms in the submission that were constrained
- generation_date: 2020-10-06