Periodic Reporting for period 1 - iEBDD (A Software Interface for Interactive Ensemble-Based Drug Design)
Reporting period: 2017-07-01 to 2018-12-31
During the testing phase of the project the prototype has been shown to improve the efficiency by which changes in protein conformations can be simulated, which is an important application of molecular simulation technologies to drug discovery projects. The ease of use of the prototype has been tested with small demos that involved undergraduate and high school students. Overall the results of this study demonstrate the innovative potential of the prototype. Future development could be pursued to add other attractive features to the prototype and cover other application areas of computation to drug discovery.