Virtual Reality Applications in Antiviral Drug Design [Abstract]

Structure-based drug design is a creative process that displays several features that make it closer to human reasoning than to machine automation. However, very often the user intervention is limited to the preparation of the input and analysis of the output of a computer simulation. In some cases, allowing human interactive intervention directly in the process could improve the quality of the results by applying the researcher's intuition directly into the simulation. Virtual reality applications can provide an effective way to convey information about a molecular environment in real time, engaging more than one sense at the same time. We developed an immersive molecular mechanics simulator, where the user can probe a biological target and its interactions with a ligand, feeling the forces and molecular interactions on his/her hand while having a complete three-dimensional visual feedback. The movement of the user's hand are tracked in real time and used to stir the simulation. We applied this methodology in the design of novel potential inhibitors of HCV helicase and the results obtained will be reported in this presentation