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Feasibility assessment of a cloud application platform for rational drug design using high throughput molecular dynamics

Periodic Reporting for period 1 - HTMD (Feasibility assessment of a cloud application platform for rational drug design using high throughput molecular dynamics)

Reporting period: 2015-06-01 to 2015-11-30

The mission of Acellera is to accelerate the transition towards computerized rational drug discovery. The path towards this goal is full of pitfalls, one of which is the current limited access by pharmaceutical scientists to powerful simulations protocols. This is due to lack of such protocols for the hard biological problems of such scientists and difficulty in putting these together due to lack of a unified software and hardware infrastructure. The main objectives of this action were to test some fundamental hypothesis in our vision, basically the field validation of two of our technologies to engage pharmaceutical scientists and what else is required: high-throughput molecular simulations (HTMD) which represents a unified software language for simulation-based molecular discovery and in-silico binding assays (ISBA) which are the computational counterparts of some of the most common experimental assay which are performed in drug discovery.
The outcome of this action is that we found a strong interest for HTMD and ISBA in both academia and industry. Some of the original assumptions had to be adapted, e.g. the use of more widely known of Python as interface language and better user interfaces. Cloud usage for high-performance computing is also of interest but still with specific reserves. Clear indications of the value of the technology were produced.
The final results of this action will be a release of software and SaaS platforms for computerized drug discovery used by large pharmas and smaller biotechs in order to cover all players in the market. The societal implications are related to a rational approach towards drug designed, faster and informative new tools which will substantially improve the drug discovery process, at the same time reducing costs.
Screenshot of the current prototype of the HTMD interface