Comparison of performance of two virtual screening software on acetylcholinesterase protein molecular docking

Docking tests are cost-effective and widely used to improve experimental biological research. The molecular docking of a data set of decoys and ligands against an acetylcholinesterase protein PDB ID (5HFA) was studied by using two separate software. A minimal difference was found between the results of decoys and active molecules, indicating that positive and false-positive results are difficult to distinguish. The initial seed and exhaustivity effect was evaluated, showing that the initial settings can be manipulated and affect the results.