Non-colavent set for 20/5/20
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This set has been superseeded by the following:
Fragmenstein permissive rescored 20200609
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 only non-covalents. The full set is at https://michelanglo.sgc.ox.ac.uk/r/fragmenstein.
Documentation is present:
-
submitter_name: Matteo Ferla
- submitter_email: matteo@well.ox.ac.uk
- submitter_institution: University of Oxford
- generation_date: 2020-05-19
- method: Fragmenstein v0.5 neighbour minimisation, partial merging
- original SMILES: molecule smiles
- submission SMILES: molecule smiles
- ref_url: https://discuss.postera.ai/t/fragmenstein-assessing-fidelty-to-hits/1343
- ref_mols: reference molecules
- ref_pdb: All ligands were evaluated against the 6LU7 energy minimised with its electron density
- Name: Moonshot compound ID (text)
- comRMSD: Combined RMSD from the atoms of the fragments that contributed to the position of the followup
- ddG: Difference in Gibbs Free energy relative to unbound molecule in kcal/mol (ref2015 scorefxn; negative=Good)
- dG_placed: UNIMPORTANT. Gibbs Free energy of bound molecule in kcal/mol (ref2015 scorefxn; negative=Good)
- dG_free: UNIMPORTANT. Gibbs Free energy of unbound molecule in kcal/mol (ref2015 scorefxn; negative=Good)
- N_atoms: Number of atoms where based on the hits
- mapping: Which atoms in the hits were used. index based on SMILES, including *
- stdev: position stdev of the referenced merged scaffold. index based on SMILES, including *
- %Rank: Sorted by RSMD + free energy / 5 - N-mapped-atoms /5
- category: Non-covalent, nitrile, acrylamide etc.