Artists such as Final Fantasy, Andrew Bird and Joseph Arthur build layer upon layer in their live music, creating virtual ensembles with loops and pedals.
Unlike conventional virtual screening, ensemble docking is able to address the degree of freedom during molecular docking process and hence increase the chances of better hit for potential inhibitor.
Apart from biological assay, in silico approach of virtual screening or ensemble docking (namely, molecular dynamic simulation-enhanced virtual screening) could be integrated into the current screening strategy to further reduce the failure cost in lead identification stage.
Was the collective musical romp of "Into the Woods," a virtual round robin, its ensemble sharing the needle to stitch together one fairy tale after another, truly dismissed?
Choi, J., Choi, K.-E., Park, S.-J., Kim, S. Y. & Jee, J. Ensemble-based virtual screening led to the discovery of new classes of potent tyrosinase inhibitors.
As an alternative, cross docking capability can be used as a reliable indicator towards the selection of suitable conformations for ensemble-based virtual screening.
Ensemble-based virtual screening scores molecules with an area under the receiver operator characteristic curve of ~0.85-0.94 and with ~40-75% of all hits falling within the top 2% of scored molecules.
We analyze the statistical spread of simulation results on ensembles of the virtual geometry, both uncompressed and compressed.
The EM maps were therefore represented as ensembles of spheres ("virtual atoms") that can be easily rotated and translated.
The results of these analyses raise a concern regarding the validity of virtual screening methods that use ensembles of local minimum conformations of both ligand and receptor to address molecular flexibility according to the conformation selection theory [6].
Using an ensemble of pharmacophores for virtual screening ensures accurate categorization of potential SULT ligands (e.g. substrates, inhibitors).
