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Cloud-HTMD SIGNED

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

Total Cost €

EC-Contrib. €

Partnership

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Outcomes and
results

Cloud-HTMD project word cloud

Explore the words cloud of the Cloud-HTMD project. It provides you a very rough idea of what is the project "Cloud-HTMD" about.

clinical proposes infrastructure saas throughput medicinal answering powerful segment strategy computational acellera molecular associate web recruiting ia discovery small service medium productivity solution charge innovation scientists smaller since forefront released dramatically htmd dynamics source committed industrial md vitro silico create chemistry drug widen accelerate tools powered adoption platform acquainted solving accelerated reported computing org pharmaceutical companies company software industry screenings pipelines drive generation perform innovative biotech community market magnitude accelerating protocols simulations cloud unmet

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 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.	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

List of publications.
year	authors and title	journal	last update
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.