Workflow

The drug discovery platform combines AI, data analytics, simulation, and visualization to support cross-disciplinary workflows in drug design and development.


Validating the leading application solution for drug discovery in High Performance Computing (HPC) systems up to the Exascale level, the ground-breaking objectives of the project can be summarized as follows:

1
Develop a portable and tunable drug discovery platform ready for Exascale HPC systems to respond promptly to worldwide pandemic crises.
2
Validate the CADD solution on a novel problem of social interest.
3
Validate the technologies introduced in the CADD solution.

From searching a seemingly endless molecule database to simulating how these molecules interact with the human body’s complex biochemistry, Dompé Farmaceutici SpA, together with 10 outstanding European partners, aims to further power the Exscalate platform to improve analysis, efficiency, scalability and portability in a unique leading solution.


Besides the porting of LiGen to accelerators, the project will deliver an integrated solution including LiGen, Gromacs and HyperLoom, a new AI engine together with improved management techniques of the large data sets.

The purpose of the solution is the automation of the drug design process, which is now performed with an intense human effort being required through the different phases of the process, from the preparation of input parameters, the management of data sets with billions of molecules and interaction with the queue manager to handle jobs, to the optimization of the scoring function parameters and thresholds.

Hover on the icons to view the workflow and project work packages

WP6 WP4 SMILE (de) Comp r ess F r ee Ene r gy calc. SMILE t o 3D Update Geo Dock Update WP3 WP3 Scoring function Update WP4 P ose selection WP4 Pipeline integ r ation CU D A A100 / S Y CL P o r ting & T uning Continuous v alidation La r ge-scale v alidation on p r e-exascale machines and on target pathogens .smi .mol2 .mol2 WP2/WP3/WP4 WP2 WP5 WP1/WP5 WP3 WP3/WP4 DB DB
SYCL/CELERITY Porting & Tuning Continuous Validation WP2 WP1 Tof Computer Vision SimulationUse Case Novel functionalities WP1
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ADDRESS

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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.