DESY and CrystalsFirst launch the joint project "LigandML"
The mutual project “LigandML” receives funding by the IFB Hamburg aiming to leverage experimental capabilities for better data quality paired with AI tools for drug discovery.
LigandML aims to develop a transformative approach to drug discovery: By harnessing the power of machine learning and artificial intelligence, the LigandML project team seeks to enhance the evaluation of experimental 3D data obtained through CrystalsFirst's proprietary “SmartSoak” technology. The innovative process should drastically reduce the time required for chemical synthesis experiments: As a result, timelines could be compressed from months to weeks or even days in the drug discovery process – crucial for designing a more efficient, faster and cost-efficient process for drug discovery.
One of LigandML’s goals is to expand and streamline the pre- and postbeamtime processes for academic and industrial users in the field of Macromolecular Crystallography at beam line P11, commonly used in pharmaceutical research. Arik Willner, Chief Technology Officer at DESY comments: "The LigandML project represents a significant step forward in our mission to elevate beamline functionalities. The integration, digitization, and automation of sample management and data analysis is beneficial for academic and industrial users at PETRA III. Data availability and an enhanced user experience will deliver better and faster results for publications or the drug discovery process itself."
This collaboration highlights the commitment by the project partners to foster innovation and advance scientific frontiers. The project's outcomes are anticipated to influence as well the planned upgrade to PETRA IV, then the world’s most brilliant synchrotron lightsource.
"The collaboration between CrystalsFirst and DESY is pivotal to bring a novel layer in pharmaceutical innovation," remarked Serghei Glinca, founder and CEO of CrystalsFirst. "LigandML will not only accelerate the drug discovery process but also paves the way for a more efficient, data-driven approach to therapeutic development."
Johanna Hakanpää, beamline scientist in charge explains: “DESY’s high-throughput beamline P11 is especially oriented towards drug-lead identification projects. In an ideal setting, over 700 samples can be collected within 24 hours. This project is an exciting opportunity to create new workflows that improve the efficiency at which experiments are carried out and expands from sample preparation to meta-data handling and result representation.”
The project's ultimate goal is to slash the time required for the "target-to-lead" and "lead optimization" phases by 35 percent while concurrently boosting success rates by 50 percent. Additionally, LigandML will integrate existing data points into a unified system, enhancing data analysis strategies and benefiting not only project partners but also academic and industrial researchers.
Since its inception as a spin-off from the Institute of Pharmaceutical Chemistry at Philipps-Universität Marburg in 2018, CrystalsFirst has continually pushed boundaries in the approach to advance drug discovery. Its relocation to the DESY Campus in Hamburg in 2021 has further facilitated advancements through access to DESY's synchrotron lightsource PETRA III for industrial beamtime.
The funding by the IFB Hamburg (Innovation Funding Bank Hamburg) is just shy of 1 Million Euros. The project kicked off on September 1st, 2023 and has a duration of one year.