Instructions

The receptor file and the docked file which contains the ligand poses should be with explicit hydrogen atoms. The protonation of protein structure need to be assigned for a accurate evaluation of the interaction between ligand and receptor. Current version is only support the one receptor-one ligand complex, thus other molecules such as crystal waters, metal ions and cofactors in receptor file must be removed. The maximum size of docked file and receptor file of each submission are 100KB (5 poses is recommended) and 1MB, respectively. The procedue of PB3 is recommended for pose ranking due to its outstanding performance on 184 PPI-inhibitor systems. The combination of GAFF2 and ff14SB force field has been tested in our benchmark, the GAFF and ff99SB force field is also provided as an alternative. The partial charge of ligand is assigned by AM1-BCC method via the antechamber module of Amber.