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. Author manuscript; available in PMC: 2022 Sep 27.
Published in final edited form as: J Chem Inf Model. 2021 Sep 1;61(9):4630–4644. doi: 10.1021/acs.jcim.1c00737

Table 1.

Different docking-scoring tests of CASF-2016 benchmark.

Name Ligand conformation for each ligand Protein conformation for each ligand Docking method
flexible re-docking native ligand pose native protein structure flexible ligand docking
E2E docking Computer-generated maximum 10 conformersa native protein structure flexible ligand docking
ensemble (E5) docking Computer-generated maximum 10 conformers 5 protein structures (include native protein structure) flexible ligand docking
ensemble (E4) docking Computer-generated maximum 10 conformers 4 non-native protein structures flexible ligand docking
a

Computer-generated maximum 10 conformers per ligand using OpenBabel.