Differences between D3R Grand challenge and CELPP data structures

This page attempts to roughly document how the data structures between D3R Grand Challenge and CELPP differ.

Below the target (ligand with no known structure) 5lqj is to be docked into 4p7k

In CELPP:

<target id>/
        <candidate selection criteria>-<target id>_<candidate id>_docked.pdb
        <candidate selection criteria>-<target id>_<candidate id>_docked.mol

5lqj/
     LMCSS-5lqj_2eb2_docked.pdb
     LMCSS-5lqj_2eb2_docked.mol

In D3R Grand Challenge:

<ProteinID>-<LigandID>-<PoseRank>.pdb
<ProteinID>-<LigandID>-<PoseRank>.mol

4p7k-5lqj_hsp90-1.pdb
4p7k-5lqj_hsp90-1.mol

How they compare

• <LigandID> in D3R Grand Challenge maps to <target id> in CELPP.
• There is no <ProteinId> in CELPP. Instead CELPP uses the <candidate selection criteria> which corresponds to a pdb file provided in the Challenge data file structure to denote the candidate protein to dock into
• There is no <candidate id> in D3R Grand Challenge
• There is no <PoseRank> in CELPP