Is there a database of computationally determined "binding scores" across protein-ligand pairs in the PDB?
My phrase "binding score" is deliberately generic, since any such score would be fine. In particular, some docking energy, i.e. scoring function, would be great. (Don't worry, I am aware that these docking energies are not perfect :) ).
I am looking for comprehensive coverage and the same score across bound pairs, meaning that experimental measures are obviously impossible; however, I am hoping there are people who ran some docking scoring function across all the protein-ligand pairs in the PDB, or at least some large number of them.
I am aware of the many database which hold experimentally determined binding data of protein-ligand structural complexes. For instance, Binding Moad, Binding DB, PDB-Bind, and SC_PDB are all good for what they are meant to do. However, they have (1) poor coverage (i.e. not all the complexes have affinity data or they don't include some complexes) and (2) use heterogeneous scores/measures (e.g. IC50, KD, etc...).
This is not the same as this question, since I am looking for comprehensive coverage and computationally determined scores, not experimentally determined ones.