Predicting an Antiviral Drug Pocket.
An antiviral drug candidate docked into its potential binding pocket. Computer simulations can be a powerful tool in modern drug design as they allow rapid virtual screening of many more compounds than can be tested experimentally. Potential drug candidates identified by these virtual screens can be tested experimentally for further development.
These simulations are being employed to uncover lead compounds effective in preventing the maturation and propagation of several viruses, including Dengue and West Nile.