Periodic Reporting for period 1 - iEBDD (A Software Interface for Interactive Ensemble-Based Drug Design)
Reporting period: 2017-07-01 to 2018-12-31
The focus of iEBDD was to develop a user-interface that would facilitate the planning, execution and management of molecular simulations of proteins and protein-ligand complexes. The overall goal is to facilitate the application of molecular simulation technologies to industrial drug discovery R&D processes. This technology is currently mainly used in academia because it is too complex to deploy extensively in industry owing to a lack of efficient user interface. The iEBDD prototype demonstrates two main innovations. Firstly it uses virtual reality technologies to facilitate interactive visualisation and manipulation of molecular dynamics simulations of protein structures. Secondly it allows easy bookkeeping and management of collections of molecular dynamics simulations performed during a project.
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.
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.