DATABASE ENRICHMENTS OF MAO-B THROUGH ENSEMBLE DOCKING

Objective: The recent growth of highly resoluted crystallographic structures, together with the continuous improvements computing power, has established molecular docking as a leading drug design technique. However, problems concerning receptor flexibility and lowered ability software to correctly score occurred interactions in some receptors are still relevant. Methods: Recently, several research groups have reported an enhancement enrichment values when ensemble been applied. Therefore, we utilized latest technique for dataset Monoamine Oxidase–B (MAO-B) inhibitors. program GOLD 5.3 was used our study. Several parameters (grid space, scoring functions ligand flexibility) were altered order achieve optimal protocol. Results: results 200 000+docking simulations represented modest table. ensembled demonstrated low actives seeded dataset. superimposed complex-1S3B-1OJA-1OJC, achieved moderate value equaled 9. No significant noted five complexed employed. Conclusion: As conclusion, it should be that cases enhanced database enrichments, however overall is not suitable future virtual screening. Further investigations area considered.