A CLOUD APPLICATION PLATFORM FOR RATIONAL DRUG DISCOVERY USING HIGH THROUGHPUT MOLECULAR DYNAMICS

Project Information

Cloud-HTMD

Grant agreement ID: 739649

DOI

10.3030/739649

Project closed

EC signature date 27 February 2017

Start date 1 September 2017

End date 31 August 2018

Funded under

• INDUSTRIAL LEADERSHIP - Innovation In SMEs

Total cost

€ 75 000,00

EU contribution

€ 75 000,00

Coordinated by

ACELLERA LABS SL
Spain

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Deliverables

Documents, reports (3)

Tutorials to install and use the web-application

Tutorials to install and use the web-application.

Tutorial for allosteric pocket definition by MD simulations
Tutorial and manual for fragment binding kinetics

Websites, patent fillings, videos etc. (1)

Web application to run HTMD on Cloud

Web application to run HTMD on Cloud.

Publications

Conference proceedings (1)

Parameterization of small molecules through machine-learned quantum energies and forces

Author(s): S. Doerr, R. Galvelis, J. Damas, D. Lemm, T. Giorgino, M. Harvey, G. De Fabritiis
Published in: Submitted to - Machine Learning for Molecules and Materials, NIPS 2018 Workshop (Dec 2018), 2018
Publisher: NIPS