  The ability to precisely visualize the atomic geometry of the interactions
between a drug and its protein target in structural models is critical in
predicting the correct modifications in previously identified inhibitors to
create more effective next generation drugs. It is currently common practice
among medicinal chemists while attempting the above to access the information
contained in three-dimensional structures by using two-dimensional projections,
which can preclude disclosure of useful features. A more precise visualization
of the three-dimensional configuration of the atomic geometry in the models can
be achieved through the implementation of immersive virtual reality (VR). In
this work, we present a freely available software pipeline for visualising
protein structures through VR. New customer hardware, such as the HTC Vive and
the Oculus Rift utilized in this study, are available at reasonable prices.
Moreover, we have combined VR visualization with fast algorithms for simulating
intramolecular motions of protein flexibility, in an effort to further improve
structure-lead drug design by exposing molecular interactions that might be
hidden in the less informative static models.
