Multiple conformational states in retrospective virtual screening  homology models vs. crystal structures: beta-2 adrenergic receptor case study
Distinguishing active from inactive compounds is one of the crucial problems of molecular docking, especially in the context of virtual screening experiments. The randomization of poses and the natural flexibility of the protein make this discrimination even harder. Some of the recent approaches to post-docking analysis use an ensemble of receptor models to mimic this naturally occurring conformational diversity. However, the optimal number of receptor conformations is yet to be determined.
virtual screening homology models crystal structures ensemble of receptors structural interaction fingerprints