Data set PLFrag547

PLFrag547 - Protein-ligand fragments

The data set contains 547 items.

Downloads

Here you can download the data set definition file (in YAML format), an archive of the geometries and a dictionary file assigning the system names to the geometry file.

References

1. Kříž K.; Řezáč, J.; J. Chem. Inf. Model.2020, 60, 1453-1460

Geometries

Fragments from processed PDB files

Reference energies

MP2-F12/cc-pVDZ-F12 + DLPNO-CCSD(T)/aug-cc-pVDZ correction (Tight DLPNO thresholds)

Groups

The data set is divided into following groups:

• neutral-neutral
• charged-neutral
• charged-charged

Alternative reference data

The data set contains following sets of alternative reference values:

• HFSMD
• COSMO_RS
• MP2
• DFTblyp
• DFTb3lyp
• DFTdzvp