Fragmenstein automerger test 20200701
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THIS IS A TEST TO ASSESS THE 01/07/20 AUTOMERGER CODE.
Actually the changes are a bit older. New changes include 3+6, 4+6 rings expanded to 5+6, C=C=C reduced.
Note that the ranking is off as it favours high MW. Whereas the hits should be fragmented and the merging cycles should be ranked by ligand efficiency.
Fields
- submitter_institution: Universtity of Oxford
- method: Fragmenstein v0.5 Permissive unmerged mapping, reranked. Flat_harmonic constraints.
- regarded: Fragments used for mapping
- original SMILES: molecule smiles
- submitter_name: Matteo Ferla
- N_unconstrained_atoms: Number of heavy atoms in the submission that were NOT constrained
- %Rank: Sorted by RSMD + free energy / 5 + (N_unconstrained_atoms - N_constrained_atoms / 2) / 5
- runtime: seconds it took
- ref_pdb: All ligands were evaluated against the apo crystal of fragment that is closest to 143.SG
- ref_url: https://github.com/matteoferla/Fragmenstein
- N_constrained_atoms: Number of atoms in the submission that were constrained
- generation_date: 2020-07-01T14:03:12.042513
- ref_mols: all reference molecules
- N_hits: Number of hits used
- disregarded: Fragments rejected for mapping
- smiles: molecule smiles used
- ∆∆G: Difference in Gibbs Free energy relative to unbound molecule in kcal/mol (ref2015 scorefxn; negative=Good)
- submitter_email: matteo@well.ox.ac.uk
- ∆G_bound: Gibbs Free energy of ligand bound
- ∆G_unbound: Gibbs Free energy of ligand unbound
- LE: Ligand efficiency (kcal/mol/N_heavy)
- comRMSD: Combined RMSD from the atoms of the fragments that contributed to the position of the followup