LIGATE

The game changer in drug discovery

Background

The covid-19 pandemic demonstrates conclusively that a top priority for society, now and in the future, is to be able to respond quickly to diseases with effective treatments.

But are we using all available resources
in the most efficient manner?


Major digital and computing advancements — including machine learning / artificial intelligence, extreme-scale computer simulations, and big-data analytics — have revolutionized the pharmaceutical industry, and by effectively harnessing these tools in a broader capacity for drug discovery, we have an excellent opportunity to reduce the time-to-patient and to lower the investment risk.

Scope

LIGATE aims to integrate and co-design best-in-class European open-source components together with proprietary Ips, whose development has already been co-funded by previous H2020 projects, to maintain worldwide leadership in Computer-Aided Drug Design (CADD) solutions exploiting today’s high-end supercomputer and tomorrow’s exascale resources, fostering European competitiveness in this field.

The LIGATE solution, in a fully integrated workflow, will enable the delivery of the results of a drug design campaign with the highest speed and accuracy, and can further accommodate the implementation and auto-tuning of the solution parameters to meet time and resource constraints. This predictability, together with the full solution automation and the availability of the exascale system, will enable the full in silico drug discovery campaign to be run in less than one day, to respond promptly to worldwide public health crises, such as pandemics.

Europe is home to some of the most advanced HPC centers in the world, which have the potential to be coordinated and fully utilized to enable drug-discovery responses to new diseases. However, the evolution of HPC architectures is heading toward specialization and extreme heterogeneity, including future exascale architectures. Because of this, the LIGATE solution also focuses on code portability. LIGATE will enable the CADD platform to be deployed on any available type of architecture, to avoid issues with hardware legacy.

THE PROJECT PLANS TO MAKE THE PLATFORM AVAILABLE AND OPEN TO SUPPORT THE DISCOVERY OF NOVEL TREATMENTS IN THE FIGHT AGAINST VIRAL INFECTIONS AND MULTIDRUG-RESISTANT BACTERIA.

Workflow
LIGATE aims to deliver an integrated solution for drug discovery using HPC, including resources such as LiGen, Gromacs, HyperLoom, and a new AI engine, combined with improved management techniques of large data sets.


The overall purpose is the automation of the drug design process, which is currently performed with substantial human effort throughout the different phases of the process: preparation of input parameters, management of data sets with billions of molecules, interaction with HPC queue management systems to handle jobs, and optimization of tscoring function parameters and thresholds.

Board

LIGATE is a public-private consortium supported by the European High-Performance Computing Joint Undertaking (JU) under grant agreement No 956137.

The JU receives support from the European Union’s Horizon 2020 Research and iInnovation Programme and Italy, Sweden,

Austria, Czech Republic, Switzerland.
The consortium strives to model world-class governance, where values are as important as rules.
The Consortium is chaired by the Project Coordinator Dr. Andrea Beccari. It is guided by a governing board of x members, each leaders of a Task Force, as described in the organization chart here below.

News
Consortium

The LIGATE Consortium, coordinated by Dompé Farmaceutici, is composed of 11 institutions from 5 European countries.
Here a list/description of members:

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ADDRESS

Ligate
c/o Dompé Farmaceutici
Via Pietro Castellino, 111
80131 Napoli, Italy

This project has received funding from the European High-Performance Computing Joint Undertaking (JU) under grant agreement No 956137. The JU receives support from the European Union’s Horizon 2020 research and innovation programme and Italy, Sweden, Austria, Czech Republic, Switzerland.