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.