The game changer in drug discovery


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.

Deep-tech project LIGATE develops and validates a portable and tunable drug discovery solution in HPC systems up to exascale level.

This integrated solution will boost the drug discovery platform Exscalate developed by Dompé farmaceutici significantly reducing the execution time of virtual screening campaigns and improving the drug development effectiveness. LIGATE builds on results from the project Exscalate4Cov (EXaSCale smArt pLatform Against paThogEns) which was a public-private consortium backed by the European Commission’s H2020 program. It currently represents the most advanced center of competence aimed at fighting the coronavirus by combining the best supercomputing resources and artificial intelligence with state of the art experimental facilities up through clinical validation.


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.


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 scoring function parameters and thresholds.


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.

Publications on ZENODO

The central goal of LIGATE project is to create and validate a leading application solution for drug discovery in High Performance Computing (HPC) systems up to the exascale level.


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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c/o Dompé farmaceutici
Via Tommaso De Amicis, 95
80145 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.