EDock result for job id E20

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Click to view RANK XSCORE HPSCORE HMSCORE HSSCORE MOL2 PDB 1 5.420 5.35 5.68 5.23 download download 2 5.417 5.35 5.67 5.23 download download 3 5.397 5.34 5.64 5.21 download download 4 5.397 5.32 5.66 5.21 download download 5 5.397 5.33 5.65 5.21 download download   Click on the radio buttons to visualize docking results. The final docking poses are generated by the cluster 1 of COACH output.   XSCORE scoring functions used for ranking the docking poses:   XSCORE = (HMSCORE+HMSCORE+HSSCORE) / 3   HPSCORE = 3.441 + 0.004*VDW + 0.054*HB + 0.009*HP - 0.061*RT   HMSCORE = 3.567 + 0.004*VDW + 0.101*HB + 0.387*HM - 0.097*RT   HSSCORE = 3.328 + 0.004*VDW + 0.073*HB + 0.004*HS - 0.090*RT   VDW: van der Waals interaction.   HB: hydrogen bonding.   RT: deformation penalty.   HP, HM, HS: three hydrophobic effect calculation methods.   Download ligand poses in MOL2 format, and ligand in complex with receptor in PDB format.

[Download result.tar.bz2 for all docking results]

Wenyi Zhang, Minghao Yin, Yang Zhang. (2018) EDock: An Enhanced Protein-ligand Blind Docking Approach Using Replica-Exchange Monte Carlo Simulation.