Benchmark accuracy

The MolDock docking engine used in Molegro Virtual Docker has been benchmarked and described in details in MolDock: A New Technique for High-Accuracy Molecular Docking (Journal of Medicinal Chemistry).

Docking Product Accuracy
Molegro Virtual Docker 87.0%
Glide 81.8%
Surflex 75.3%
FlexX (76 out of the 77 complexes) 57.9%

Accuracy of selected docking programs. A binding mode is regarded as correctly identified if the RMSD (to the native co-crystallized ligand) is less than 2.0Å. Before docking the ligands were energy minimized and randomized and all water molecules were removed from the complex. The dataset consists of the 77 complexes from the Surflex set as defined in Friesner et al. [J. Med. Chem. 2004, 47, 1739-1749].

Citations and customer references

The MolDock journal paper documenting the performance of Molegro Virtual Docker has been cited more than 1300 times. A list of journal references (sorted by year) is available here.