Fragmenstein_permissive_rescored_20200609
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This set superseedes the following:
Non-colavent set for 20/5/20
This set is the human submitted compound list. For the pairwise autogenerated one see:
Fragmenstein Self-inspired mergers
This set is the human submitted compound list. For the piperidine-amides set see:
Fragmenstein piperidine-amides
This set is the human submitted compound list. For the pyridine_urea set see:
Fragmenstein pyridine_urea
Description
This is a repeat of previous dataset with a slightly different mode (permissing unmerged) and with minimisation let to continue until the ddG is below zero (see GitHub documentation) but majorly the weight tweaked.The fragments below are in shades (or tints? hues?) of white if they were used, dark shades/tints/hues if they were discarded. The green ghost molecule is the placed and minimised followup.
Fields
- original SMILES: molecule smiles
- smiles: molecule smiles used
- ref_mols: all reference molecules
- ref_pdb: All ligands were evaluated against the apo crystal of fragment that is closest to 143.SG
- submitter_email: matteo@well.ox.ac.uk
- disregarded: Fragments rejected for mapping
- comRMSD: Combined RMSD from the atoms of the fragments that contributed to the position of the followup
- %Rank: Sorted by RSMD + free energy / 5 + (N_unconstrained_atoms - N_constrained_atoms / 2) / 5
- ∆∆G: Difference in Gibbs Free energy relative to unbound molecule in kcal/mol (ref2015 scorefxn; negative=Good)
- runtime: seconds it took
- ref_url: https://github.com/matteoferla/Fragmenstein
- method: Fragmenstein v0.5 Permissive unmerged mapping, reranked. Flat_harmonic constraints.
- N_unconstrained_atoms: Number of heavy atoms in the submission that were NOT constrained
- submitter_name: Matteo Ferla
- submitter_institution: Universtity of Oxford
- regarded: Fragments used for mapping
- generation_date: 2020-06-09
- N_constrained_atoms: Number of atoms in the submission that were constrained