Interactive Pharmacophore using Augmented Reality – PIRATE

Many drugs act through interaction with biomolecules, called targets. Finding new drugs can benefit from Virtual Screening which allows one to consider millions of molecules, in particular with the use of a 3D-pharmacophore, a 3D representation of molecular properties. 3D-pharmacophores are built automatically leaving limited control to the user. The goal of PIRATE is to develop a method that combines the potential of virtual screening without compromising on the possibility to use human expert knowledge of the interaction between known ligands and a target. We will thus develop an interactive approach to virtual screening using a mixed-reality 3D-pharmacophore. First, we will use a modular and flexible physical model of 3D-pharmacophore that will serve as a tangible interface to make the 3D-pharmacophore editable. Then it will be possible to interactively dock this physical model on its virtual target, using an augmented reality approach.