Fragmenstein Postera rescored
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Fragmenstein_Postera_rescored
This set is the top 5,000 Postera submitted compounds placed and minimised. For the self-inspired combinations (automatic mergers and linkers) see:
Fragmenstein automerger test 20200701
This set is the pairwise self-inspired merger compound list. For the piperidine-amides set see:
Fragmenstein piperidine-amides
This set is the pairwise self-inspired merger compound list. For the pyridine_urea set see:
Fragmenstein pyridine_urea
Fields
- N_unconstrained_atoms: Number of heavy atoms in the submission that were NOT constrained
- submitter_institution: Universtity of Oxford
- ∆G_unbound: Gibbs Free energy of ligand unbound
- submitter_name: Matteo Ferla
- regarded: Fragments used for mapping
- generation_date: 2020-08-05T12:09:58.467425
- ref_mols: all reference molecules
- smiles: molecule smiles used
- comRMSD: Combined RMSD from the atoms of the fragments that contributed to the position of the followup
- ∆∆G: Difference in Gibbs Free energy relative to unbound molecule in kcal/mol (ref2015 scorefxn; negative=Good)
- disregarded: Fragments rejected for mapping
- ref_url: https://github.com/matteoferla/Fragmenstein
- N_constrained_atoms: Number of atoms in the submission that were constrained
- N_hits: Number of hits used
- submitter_email: matteo@well.ox.ac.uk
- method: Fragmenstein Postera rescored (permissive mapping). Rank = 2x RSMD + 1 x LE - 3x Nc/(20+Nc) ranked + 1x Nu/Nc
- runtime: seconds it took
- original SMILES: molecule smiles
- ref_pdb: All ligands were evaluated against the apo crystal of fragment that is closest to 143.SG
- ∆G_bound: Gibbs Free energy of ligand bound
- LE: Ligand efficiency (kcal/mol/N_heavy)
- %Rank: Sorted by 2x RSMD (high is bad) + LE (high is bad) - 3x N_constrained_atoms/(20+N_constrained_atoms) + N_unconstrained_atoms/N_constrained_atoms