Provided a random model corresponds to an auROC of 0.5, these results indicated that molecular docking simulations displayed a frail performance. The authors noted a profound improvement in model ...

Molecular docking is a relatively easy process for re-docking known (cognate) ligands of proteins, exhibiting very high success rates. However, in any real-world application, it is unknown binding ...

For one of the most powerful inhibitors, compound 15d, researchers built a computer model of molecular docking with human acetylcholinesterase and butyrylcholinesterase to show how it binds to ...

Figure 3: Human CYP enzymes’ metabolite formation activity against chiral PCB atropisomers Figure 4: Docking model of human CYP enzyme and the chiral PCB CB45 Figure 5: Docking model of human ...