Interactive Drug Design in Virtual Reality

Discovering new drugs for emerging diseases has been a challenging task. There are numerous drug design techniques including fragment-based and diversity-oriented methods but their accuracies and efficiencies are low. By incorporating visualisation, biomedical experts can interact with the process to produce drug-like ligands more efficiently. The paper presents an interactive drug design algorithm which generates lead candidates against a protein. A set of drug candidates, created by an in house fragment-based method and docked on the target protein, are visualised in the virtual reality settings. Biomedical experts can investigate and select some of the ligands for further processing, aided with distance and bonding information. It also assists the user to drag and rotate the ligand to the binding site they find suitable. The algorithm runs iteratively and improves the quality of lead candidates every step. The paper compares the quality of resulting ligands between interactive and automatic approaches.