Figure 1.
Schematic workflow of ensemble docking using the M2 muscarinic G-protein-coupled receptor as a model receptor: computer simulations using MD are performed to construct structural ensembles of different receptor conformations that can account for the receptor flexibility. Meanwhile, a compound library can be prepared from chemical databases, e.g., ZINC, ChemBridge, National Cancer Institute (NCI) Diversity Set, Natural Product Library, etc. Finally, molecular docking to the receptor ensembles (i.e., ensemble docking) are carried out to identify top-ranked compounds for experimental testing. To see this figure in color, go online.