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. Author manuscript; available in PMC: 2023 Jun 13.
Published in final edited form as: J Chem Inf Model. 2022 May 17;62(11):2696–2712. doi: 10.1021/acs.jcim.2c00485

Table 1.

Different docking-scoring tests of CASF-2016 benchmark. The details are described in Ref. 68.

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.