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A Software Interface for Interactive Ensemble-Based Drug Design

A Software Interface for Interactive Ensemble-Based Drug Design

Objective

The ERC project EBDD was funded to bring about a new generation of computer algorithms to implement accurate molecular simulations of biomolecules and their interactions with man-made molecules that are potential new therapeutics. First results from the EBDD project (ERC-StG-2013-336289) indicate the ground-breaking potential of the academic software generated for supporting pre-clinical drug discovery R&D in the pharmaceutical and biotech sectors. Building on these early results from the EBDD project, this proposal aims to prototype an innovative interactive human-computer drug design workflow that will enhance the value of the academic software, and enable new types of R&D processes (hit discovery, hit-to-lead and lead-optimisation) in a preclinical drug discovery environment.

To be commercially viable the prototype must be equipped with an intuitive and robust graphical user interface to enable high quality 3D data visualisation, and that also enable real-time user interactions with large-scale computer simulations executed on remote high-performance computing resources. The computer simulation protocols need to be standardised for ease of use by non-experts, and validated for robustness on industry benchmarks. The prototype will developed in partnership with a professional software SME specialised in interactive scientific data visualization, and a large EU biopharmaceutical company that will test multiple versions of the prototype and feedback on improvements over current processes. This close collaboration with the software SME and pharmaceutical companies will ensure that the resulting prototype will be of high value, meets industry standards, and is ready for commercialisation.

Host institution

THE UNIVERSITY OF EDINBURGH

Address

Old College, South Bridge
Eh8 9yl Edinburgh

United Kingdom

Activity type

Higher or Secondary Education Establishments

EU Contribution

€ 119 326

Beneficiaries (2)

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THE UNIVERSITY OF EDINBURGH

United Kingdom

EU Contribution

€ 119 326

INTERACTIVE SCIENTIFIC LTD

United Kingdom

EU Contribution

€ 30 625

Project information

Grant agreement ID: 754654

  • Start date

    1 July 2017

  • End date

    31 December 2018

Funded under:

H2020-EU.1.1.

  • Overall budget:

    € 149 951

  • EU contribution

    € 149 951

Hosted by:

THE UNIVERSITY OF EDINBURGH

United Kingdom