Proteros biostructures and Orion Pharma agree on a long-term multi-target collaboration including the assembly of a joint novel and unique HTS small-molecule screening library with the full chemistry support of Enamine
Multi-target research partnership for drug discovery in oncology and pain
Assembly of novel high-diversity small molecule library
Library collection distinguished by novel unique design concepts based on a proprietary set of selection filters to ensure high quality and drug-likeness of individual compounds, selectively compiled from the premium chemical provider Enamine and others
Martinsried/Munich, Germany – September 06, 2023 – Proteros biostructures GmbH (“Proteros”) today announced a new collaboration with Orion Corporation (Espoo, Finland). The companies are engaging in a joint multi-target collaboration for early-stage drug discovery projects using Proteros’ “High Hanging Fruit” Discovery Platform, and now have decided to combine their expertise to assemble a unique and chemically diverse small molecule library collection. The non-exclusive agreement enables Proteros to exclusively offer access to this high-quality non-redundant HTS library to all their clients.
Under the agreement, Orion co-funded and supported the design and generation of the library containing a highly diverse collection of chemotypes for target-agnostic high throughput screening (HTS). The small molecule collection, of around 200 thousand compounds, is distinguished by its novel and unique design concept of optimized chemical diversity. Compounds are sourced primarily from the premium chemical provider Enamine a current partner of Proteros for hit follow-up chemistry services. Application of a comprehensive proprietary set of selection filters secures high quality and drug-likeness of the human-inspected individual compounds and reduces pan-assay interference compounds (PAINS) to guarantee that every compound is developable and follows desirable chemical properties. The established long-lasting collaboration with Enamine ensures high tractability and fast development of the hit compounds.
“With this novel library, we aim to enable the exploration of a highly diverse chemical space for our customers. The chemotype selection is based on stringent diversity algorithms and is ensured to be applicable to any target class,” said Lars Neumann, Director Discovery Solutions of Proteros biostructures. “This unique design allows us to offer our clients an excellent option for discovering Qualified Hits for High Hanging Fruit targets,” said Debora Konz Makino Vice President Discovery Solutions of Proteros biostructures.
“Based on our long-term experience and success of working with Proteros we are confident this agreement will boost our hit finding activities. One of the key features of
the library is also quick SAR by catalogue which will speed up hit triage significantly and allows best choice for lead optimisation programs. As we all know, quality of the hits is a key success factor for speed and success in the drug discovery program,” said Leena Otsomaa, Vice President Medicine Design of Orion Corp. “We are also very much looking forward to the collaboration for early-stage drug discovery in our key therapeutic target areas: oncology and pain indications.”
Michael Bossert, Head Strategic Alliances at Enamine, commented: “Our growing homemade screening libraries, the largest collection available in the world, constitute ideal starting points for any HTS and hit identification platform to spot possible beneficial effects against any of a large number of diseases.” He continued: “We are delighted to have been selected for this initiative as the main compound provider, and, under such collaboration, to enhance the partnership with Proteros to serve their clients each time when needed via our seamless hit follow-up chemistry services and our ADMET/DMPK capabilities.”
About Proteros biostructures GmbH
Proteros is a privately-held company with expertise in structure-based drug discovery powered by a cutting-edge discovery engine tailored to unlock even the most technically challenging disease-relevant drug targets. The company provides small molecule drug discovery services and its comprehensive enabling technology platforms, coupled with roots to Nobel Prize winning science and the Max Planck Institute of Biochemistry, have enabled prominent contributions to several lead optimization programs and clinical-stage compounds.
Proteros’ scientific rigor can accelerate overall research timelines for clients by solving the “High-hanging-fruits” of the early drug discovery and development stages and the company is consistently seen as the go-to partner for Hit to Lead Optimisation services. Proteros supports many of the world’s top 20 largest pharmaceutical companies and more than 200 pharmaceutical and biotech partners in the U.S., Europe and Japan.
Orion is a globally operating Finnish pharmaceutical company – a builder of well-being. We develop, manufacture and market human and veterinary pharmaceuticals and active pharmaceutical ingredients. We believe that health and well-being create the foundation for a good life and society. Orion has an extensive portfolio of proprietary and generic medicines and self-care products. The core therapy areas of our pharmaceutical R&D are oncology and pain. Proprietary products developed by Orion are used to treat cancer, neurological and respiratory diseases, among others. Orion's net sales in 2022 amounted to EUR 1,341 million and the company had about 3,500 employees at the end of the year. Orion's A and B shares are listed on Nasdaq Helsinki.
Recursion has predicted the protein target(s) for approximately 36 billion chemical compounds in the Enamine REAL Space, reported to be the world’s largest searchable chemical library. These advances were made possible by NVIDIA DGX Cloud supercomputing and the recent acquisition of Cyclica’s MatchMaker technology.
SALT LAKE CITY, Aug. 08, 2023 (GLOBE NEWSWIRE) -- Recursion (NASDAQ: RXRX), a leading clinical stage TechBio company decoding biology to industrialize drug discovery, today announced it has successfully screened the Enamine REAL Space chemical library using its MatchMaker technology, recently acquired from Cyclica, to predict the protein target(s) for approximately 36 billion chemical compounds. This accomplishment was made possible by several other enabling discoveries, including the predicted structures derived from the AlphaFold2 database for more than 15,000 human proteins containing more than 80,000 potential binding pockets, as well as the Enamine REAL Space, which is reported to be the world’s largest searchable chemical library comprised of approximately 36 billion make-on-demand molecules. In total, this screen digitally evaluated more than 2.8 quadrillion small molecule-target pairs.
This achievement represents a significant and exciting step toward achieving our mission of decoding biology and chemistry,” said Chris Gibson, Ph.D., Co-Founder and CEO of Recursion. “Until this point, the groundbreaking progress across biology and chemistry that enabled this moment – namely, AlphaFold, the Enamine virtual chemical library and the rapid advancement of large-scale compute and new machine learning approaches – have largely lived in isolation of one another or have been bridged at relatively small scales. Leveraging Recursion’s machine learning and computational expertise and NVIDIA’s technology, we have layered these advances together to predict how each of the molecules in this vast chemical universe may interact with the protein universe.
The company generated this massive new data layer of predicted interactions in less than 90 days after closing the acquisition of Cyclica and in under 30 days since initiating the collaboration with NVIDIA.
MatchMaker uses machine learning to assess whether a small molecule is compatible with a specific protein binding pocket, providing a solution that is significantly less computationally intensive and much more scalable than traditional docking and physics-based interaction simulations. Similar to Recursion’s phenomics platform, the scalability of MatchMaker enables a “high-dimensional” view of biochemistry: activity is predicted not just for a single target, but for many at the same time. This enables three core advantages: First, this predicted data layer can be used to determine which wet-lab experiments should be executed to advance programs faster across a wide range of targets and chemical space. Second, this predicted data layer can be used as part of Recursion’s multi-modal dataset to better understand biological activity across programs quickly and at scale. Finally, this approach can pre-screen for more computationally expensive precision modeling techniques implemented by Recursion’s computational and digital chemistry teams, to more efficiently advance programs.
We are excited to collaborate with Recursion to explore the chemical space and support our mission to accelerate drug discovery,” said Andrey Tolmachev, Ph.D., Founder and Owner of Enamine. He continued: “This achievement in the 36 Billion REAL Space is just a start of our journey. The chemical knowledge accumulated at Enamine over its 35-years history allows us to explore trillions of relationships without compromising the high success rate of synthesis. We believe the predictions made by Recursion can help us prioritize parts of the chemical universe and provide an opportunity to develop focused chemical spaces and novel compounds around discovered hits quickly.
Much of the initial testing and infrastructure development for the project was completed using BioHive-1, Recursion’s in-house supercomputer, an NVIDIA DGX SuperPOD, which is ranked among the top 125 most powerful supercomputers in the world across any industry by TOP500 as of June 2023. The final analysis was made possible by NVIDIA’s DGX Cloud, an advanced AI-training-as-a-service solution to which Recursion gained access following its recently announced collaboration with NVIDIA. Recursion worked with urgency to make this effort happen in a short period of time.
Bringing together powerful data, AI and data-center scale compute, Recursion’s MatchMaker running on NVIDIA DGX Cloud essentially created a time machine for the company’s drug discovery program and sets a new bar for the industry,” said Kimberly Powell, Vice President of Healthcare at NVIDIA. “Within one week, the Recursion team was able to achieve what would have otherwise taken 100,000 years to compute with physics-based methods — setting the stage for a wet-lab, dry-lab flywheel to better predict drug-target interactions and increase a drug’s probability of success in the clinic.
Recursion plans to leverage this new database of predictions to industrialize its chemistry operations across its pipeline and in service to its partners, enabling significantly greater efficiency in its medicinal chemistry cycles. Further, Recursion plans to continue improving and expanding the number and type of chemical properties and interactions it can predict using in-house tools, tools acquired through the acquisition of Cyclica, and tools being developed by Valence Labs, the semi-autonomous research hub powered by Recursion and formed through the acquisition of Valence Discovery.
Namiki and Enamine have collaborated for over 20 years, and for the most part of this time,
Namiki was an exclusive distributor of all Enamine products and services. Namiki is an
excellent partner providing services on the highest level under any circumstances.
This summer, IBM has announced collaboration with Scripps Research to provide its World Community Grid for making possible large-scale computational studies towards identifying promising therapeutics against COVID-19. Within the scope of the initiative, called OpenPandemics COVID-19, researchers at The lab of Stefano Forli at the Department of Integrative Structural & Computational Biology of Scripps Research are using IBM’s World Community Grid for large-scale molecular modeling simulations, which test how well various molecules bind to SARS-CoV-2 essential viral proteins.
The World Community Grid powers the simulations using donated computing resources from idle Android phones, desktops, and laptops with the free app installed. By using this donated computing power, the scientists aim to identify promising chemical compounds for further laboratory testing.
Enamine’s role in the project will be to synthesize any promising hits identified by the research team at Scripps Research. Enamine is well-positioned to take on this challenging task of helping fight the global pandemics owing to its innovative REAL Database resource - the world’s largest chemical space of synthetically accessible drug-like molecules. The current release of the REAL database comprises over 1.36 billion synthetically accessible molecules which comply with “rule of 5“ and Veber criteria: MW≤500, SlogP≤5, HBA≤10, HBD≤5, rotatable bonds≤10, and TPSA≤140. Enamine can deliver chemical compounds from the REAL database with more than 80% success rate within up to 3 weeks.
The team at OpenPandemics COVID-19 just announced that they are coming close to the first round of lab testing for potential treatments.
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