click to enlarge Virtalis has installed an ActiveMove Virtual Reality system and its software plug-in that enhances the stereoscopic 3D viewing of PyMOL at the University of Arkansas. The system allows staff and students at the Centre for Protein Function and Structure within the Department of Chemistry and Biochemistry to be immersed in and interact with the VR environment. (Source: Virtalis)

To explore the three-dimensional structures of compounds, many researchers use the open-source PyMOL, which is maintained by Schrödinger. Recently, Virtalis, a UK-headquartered company, created a Virtual Reality (VR) plug-in for PyMOL to allow it to connect to its own VR systems. “The structures of potential drugs get increasingly more difficult to understand as the amount of data increases,” says Andrew Connell, technical director at Virtalis. “VR tries to bring that data back to an instinctive human scale. Things that went unnoticed before can become obvious in VR.”

With Virtalis’s VR variant of PyMOL, a researcher can view molecules in three dimensions and use the keyboard and mouse or a joystick to move through or manipulate the structures. At the University of Arkansas, professor James Hinton of the department of chemistry/biochemistry and graduate student Vitaly Vostrikov have experimented with this plug-in. Vostrikov says, “I’ve used this system to show others the interaction between proteins or between a ligand and a protein. You can see the binding sites in 3D instead of on paper.” He adds, “You can look at the distances between parts of structures, and that gives you an idea of what will happen if, say, a target protein has some mutations.”

Overall, computation interacting with data and ideas will play a fundamental role in designing tomorrow’s drugs, and today’s technologies already illuminate the path.

This news was published in Drug Discovery & Development magazine: Vol. 13, No. 6, July/August, 2010, p. 10.