Jason Cole results table
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Description
This page was created by Matteo Ferla, but the data copyright belongs to Jason Cole —enquire with them about it.
Documentation is present:
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Batch Name: Batch Name - this is information that was taken from the submission
- CDD Number: CDD Number - the CDD identifier of this submission
- Covalent Warhead: Covalent Warhead - from CDD
- Entry: Entry - from CDD
- External ID: External ID - the submission ID
- Gold.Goldscore.External.HBond: Gold Goldscore External HBond - this is the component of the score that represents the H-bond interactions between the protein and the ligand
- Gold.Goldscore.External.Vdw: Gold Goldscore External Vdw - this is the component of the score that represents the VdW's interactions between the protein and the ligand - more positive is better
- Gold.Goldscore.Fitness: Gold Goldscore Fitness - this is the overall score. Its duplicated in the score field - more positive is better
- Gold.Goldscore.Internal.HBond: Gold Goldscore Internal HBond - this is the component of the score that represents internal H-bonds in the docked pose - more positive is better
- Gold.Goldscore.Internal.Torsion: Gold Goldscore Internal Torsion - this is the component of the score that represents internal strain in the ligand - more positive is better
- Gold.Goldscore.Internal.Vdw: Gold Goldscore Internal Vdw - this is the component of the score that represents internal interactions - more positive is better
- Gold.Id.Protein: Gold Id Protein - an identifier that tells you which base PDB code this pose docked into in the ensemble docking. Note that the protein may have been further adapted in the docking
- Index: Index - CDD Vault index
- Molecule Name: Molecule Name - The Molecule name from CDD
- Projects: Projects - CDD information
- Synonyms: Synonyms - CDD information
- generation_date: 2020-05-11
- method: GOLD
- original SMILES: original SMILES
- ref_mols: the inspiration molecules for this design as listed in CDD
- ref_pdb: the reference protein this pose should be shown with
- ref_url: https://discuss.postera.ai/t/upload-of-gold-top-ranked-poses-to-fragalysis/1275
- score: the docking score used to generate this : goldscore
- simple molecular weight: the molecular weight
- simple rotatable bond count: the rotatable bond count
- submitter_email: cole@ccdc.cam.ac.uk
- submitter_institution: CCDC
- submitter_name: Jason C. Cole
- surface_area Ligand Buried Surface Area Docked: the percentage of the surface area of the ligand that is buried in the docking pose. Presumably higher is better
- weight and buriedness normalised GOLD score: A score that takes the fitness and normalises it for molecular weight and relative buriedness. This is the (Fitness * Percent Buried)/( Q * Molecular Weight) where Q is the sum of all fitnesses in all dockings divided by the sum of all the molecular weights. The denominator then can be seen as what we might expect a fitness to be for a given molecular weight.