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Cloud-HTMD SIGNED

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

Total Cost €

0

EC-Contrib. €

0

Partnership

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Project "Cloud-HTMD" data sheet

The following table provides information about the project.

Coordinator
ACELLERA LABS SL 

Organization address
address: C/ DELS PINZON 19 2-4
city: BARCELONA
postcode: 8003
website: n.a.

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Spain [ES]
 Project website http://www.playmolecule.org
 Total cost 75˙000 €
 EC max contribution 75˙000 € (100%)
 Programme 1. H2020-EU.2.3.2.2. (Enhancing the innovation capacity of SMEs)
 Code Call H2020-INNOSUP-02-2016
 Funding Scheme CSA
 Starting year 2017
 Duration (year-month-day) from 2017-09-01   to  2018-08-31

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    ACELLERA LABS SL ES (BARCELONA) coordinator 75˙000.00

Map

 Project objective

Since 10 years, Acellera is at the forefront in the development of Molecular Dynamics (MD) applications for drug discovery, and is committed to developing next generation tools that facilitate adoption of this technology by a wider segment of the drug discovery community.

Acellera’s strategy is to develop a powerful cloud-computing platform to widen access to high-throughput molecular dynamics simulations SaaS solution (Software as a Service). The aim is to accelerate market uptake of computational drug discovery and drive down the cost of development in the pharmaceutical industry. To this end a new software technology platform was released recently open source (HTMD.org) in order to help create a large community of scientists acquainted with our technology. HTMD aims to help dramatically accelerated pre-clinical research and to provide an order of magnitude increase in productivity compared to traditional in-vitro screenings.

In this project, Acellera proposes a new integrated computational chemistry solution for Cloud computing. The objectives that Acellera would like to achieve by recruiting an Innovation Associate are a) to develop a web-application to facilitate the use HTMD on cloud for biotech companies and smaller pharmaceutical companies, and b) to develop an innovative medicinal chemistry protocols via a web based and cloud-powered infrastructure.

The IA will be in charge of solving an industrial problem reported by the market. The development of the new tools will allow answering the unmet need to enable any small, medium company to perform similar in-silico protocols of top-pharmaceutical companies for accelerating their discovery pipelines.

 Deliverables

List of deliverables.
Tutorial for allosteric pocket definition by MD simulations Documents, reports 2019-11-22 11:05:17
Tutorial and manual for fragment binding kinetics Documents, reports 2019-11-22 11:05:17
Web application to run HTMD on Cloud Websites, patent fillings, videos etc. 2019-11-22 11:05:16
Tutorials to install and use the web-application Documents, reports 2019-11-22 11:05:16

Take a look to the deliverables list in detail:  detailed list of Cloud-HTMD deliverables.

 Publications

year authors and title journal last update
List of publications.
2018 S. Doerr, R. Galvelis, J. Damas, D. Lemm, T. Giorgino, M. Harvey, G. De Fabritiis
Parameterization of small molecules through machine-learned quantum energies and forces
published pages: , ISSN: , DOI:
Submitted to - Machine Learning for Molecules and Materials, NIPS 2018 Workshop (Dec 2018) 2019-11-22

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The information about "CLOUD-HTMD" are provided by the European Opendata Portal: CORDIS opendata.

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