| Result |
In order to evaluate GEMDOCK and to compare GEMDOCK with several widely used methods, we tested GEMDOCK on molecular recognition and virtual screening.
- Molecular recognition: we tested the program on two highly diverse datasets and applied on several biological targets
- Virtual screening: we tested the program on four screening sets for four target proteins
- thynidine kinase (PDB entry: 1kim):
10 known ligands and 990 random selected compounds from ACD
- estrogen receptor alpha (PDB entry: 3ert):
10 known antagonists and 990 random selected compounds from ACD
- estrogen receptor alpha (PDB entry: 1gwr):
10 known agonists and 990 random selected compounds from ACD
- dihydrofolate reductase (PDB entry: 1hfr):
10 known antagnoists and 990 random selected compounds from ACD
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