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Table 3 Results of the redocking experiments performed on the LEADS dataset. Description as in Table 1

From: Using parallelized incremental meta-docking can solve the conformational sampling issue when docking large ligands to proteins

PDB IDDoFsatomsVinaVina10012 ×Vina24 ×VinaDINC288 ×VinaDINC best
1UOP11322.42 ±1.561.61 ±0.141.07 ±0.101.01 ±0.121.09 ±0.140.620.62
2HPL17412.41 ±0.262.41 ±0.431.73 ±0.211.40 ±0.111.62 ±0.331.081.08
4V3I18415.44 ±0.674.68 ±0.184.28 ±0.363.58 ±0.903.90 ±1.032.002.00
3OBQ19624.91 ±2.127.87 ±0.474.33 ±0.734.08 ±0.912.67 ±1.021.291.29
3LNY20444.26 ±1.317.44 ±4.812.04 ±0.161.88 ±0.071.86 ±0.061.371.37
3D1E20455.41 ±2.415.48 ±2.332.30 ±0.612.26 ±0.411.98 ±0.341.271.27
2W0Z20674.16 ±1.474.68 ±0.053.31 ±1.122.64 ±0.382.67 ±0.641.101.10
1SVZ21553.20 ±1.051.70 ±0.511.38 ±0.221.44 ±0.201.40 ±0.040.790.79
3Q4722532.75 ±1.551.13 ±0.161.01 ±0.120.95 ±0.090.92 ±0.080.760.76
3IDG23534.65 ±0.392.92 ±0.863.09 ±0.162.63 ±0.461.87 ±0.141.751.57
3UPV24554.56 ±0.693.64 ±1.571.88 ±0.561.36 ±0.272.33 ±0.801.141.14
3CH824662.70 ±2.291.00 ±0.260.89 ±0.220.86 ±0.130.70 ±0.040.670.60
4Q6H25518.34 ±0.457.89 ±0.234.99 ±0.895.19 ±1.383.93 ±0.203.721.81
3NJG26585.01 ±2.771.46 ±0.161.25 ±0.131.25 ±0.091.09 ±0.181.070.99
1ELW26604.28 ±1.384.83 ±0.463.42 ±0.292.93 ±0.463.13 ±0.292.312.31
4QBR27532.72 ±0.532.42 ±0.441.50 ±0.261.51 ±0.201.37 ±0.161.161.16
1N7F276212.46 ±0.7912.48 ±0.719.92 ±1.979.96 ±0.396.89 ±0.566.383.77
3MMG29605.28 ±2.931.72 ±0.371.58 ±0.351.86 ±0.291.16 ±0.211.161.16
2O0232684.98 ±0.705.06 ±0.734.32 ±0.654.36 ±0.342.83 ±0.253.181.97
3BRL32687.23 ±0.347.15 ±1.275.03 ±0.334.49 ±0.793.36 ±0.572.921.46
2W1032908.17 ±2.777.52 ±1.323.83 ±0.973.21 ±0.253.16 ±0.692.152.15
4EIK34864.06 ±0.961.94 ±0.531.75 ±0.441.81 ±0.251.35 ±0.220.980.98
4DS135777.34 ±2.167.32 ±2.394.49 ±1.895.14 ±0.311.35 ±0.191.171.17
1NTV39895.84 ±0.825.67 ±1.224.03 ±1.084.07 ±0.213.92 ±0.581.851.85
1N12408510.04 ±2.882.75 ±1.214.39 ±1.653.77 ±1.724.05 ±1.571.841.44
2QAB41796.22 ±0.745.79 ±0.624.75 ±0.254.52 ±0.375.16 ±0.283.903.90
3DS141956.19 ±0.125.94 ±0.485.15 ±0.324.34 ±1.373.65 ±1.021.731.73
1H6W428511.98 ±0.948.19 ±3.889.68 ±0.9310.12 ±0.151.57 ±0.202.381.57
3BFW43896.52 ±1.722.19 ±1.442.98 ±0.892.64 ±1.183.49 ±1.061.591.41
2XFX43906.22 ±1.444.56 ±1.264.30 ±0.993.02 ±0.952.52 ±0.671.721.11
4DGY44986.88 ±0.904.96 ±1.133.27 ±1.094.29 ±0.393.39 ±0.961.931.93
4J8S501026.04 ±1.366.03 ±0.415.10 ±0.314.72 ±0.234.54 ±0.384.452.96
2B9H521018.20 ±3.148.49 ±2.585.39 ±0.484.70 ±0.354.13 ±0.403.563.56
average5.78 ±1.384.82 ±1.053.59 ±0.633.39 ±0.482.70 ±0.461.971.64