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

Informazioni relative al progetto

HTMD

ID dell’accordo di sovvenzione: 674659

DOI

10.3030/674659

Progetto chiuso

Data della firma CE 28 Maggio 2015

Data di avvio 1 Giugno 2015

Data di completamento 30 Novembre 2015

Finanziato da

• INDUSTRIAL LEADERSHIP - Leadership in enabling and industrial technologies - Information and Communication Technologies (ICT)

Costo totale

€ 71 429,00

Contributo UE

€ 50 000,00

Coordinato da

ACELLERA LABS SL
Spain

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

Periodo di rendicontazione: 2015-06-01 al 2015-11-30

Sintesi del contesto e degli obiettivi generali del progetto

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.

Lavoro eseguito dall’inizio del progetto fino alla fine del periodo coperto dalla relazione e principali risultati finora ottenuti

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.

Progressi oltre lo stato dell’arte e potenziale impatto previsto (incluso l’impatto socioeconomico e le implicazioni sociali più ampie del progetto fino ad ora)

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