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CrystalsFirst is joining the PROXIDRUGS consortium

CrystalsFirst is joining the PROXIDRUGS consortium

CrystalsFirst is thrilled to announce its joining of the PROXIDRUGS consortium, a groundbreaking initiative focused on developing innovative proximity-inducing drugs to target disease-causing proteins.

By joining PROXIDRUGS, CrystalsFirst aligns itself with a visionary project that spans the entire preclinical drug development pipeline. This collaboration promises to accelerate the translation of cutting-edge research into tangible therapeutic solutions, potentially transforming patient outcomes across multiple disease areas.

PROXIDRUGS is at the forefront of a revolutionary approach to drug discovery. This consortium brings together leading experts to create better therapies for a wide range of diseases, including cancer, inflammatory disorders, infectious diseases, and neurodegenerative conditions.

The core of PROXIDRUGS’ strategy lies in proximity-based pharmaceuticals, a novel class of drugs with the potential to degrade approximately 80% of disease-relevant proteins. This approach opens up new possibilities for treating conditions that have long eluded effective therapies.

We look forward to contributing our expertise to this consortium and working alongside academic and industry partners to push the boundaries of drug discovery. Together, we aim to unlock new paradigms in personalized medicine and address critical unmet medical needs.

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The SMARTSOAK® Advantage for E3 Ligases

THE SMARTSOAK® ADVANTAGE FOR E3 LIGASES

SmartSoak® provides significant advantages for hit identification of novel binders and recruiters for E3 ligases. 

    • Track record in the E3 ligase space
    • Ready to screen high-quality proteins for structural biology, e.g. VHL/VCB
    • Screening covalent and non-covalent libraries
    • Machine learning platform for fragment evolution
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Computational Modeling Drives Selectivity of CRL4 CRBN Recruiting Protacs

COMPUTATIONAL MODELING DRIVES SELECTIVITY OF CRL4 CRBN RECRUITING PROTACs

  • Selectivity is still a major challenge in the design of CRL4CRBN recruiting PROTACs. 
  • Prediction of key interactions mediating the formation of productive ternary complexes can overcome the selectivity issues. 
  • Using structural insights from known neo-substrates, degron blocking design principles, and computational modelling lead to an analogue with an improved selectivity profile. 
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CrystalsFirst announces its generative AI extension – FragAI -as part of the MAGNET platform. 

CrystalsFirst announces its generative AI extension - FragAI - as part of the MAGNET platform.

CrystalsFirst’s MAGNET platform overcomes current limitations of small molecule drug discovery. Our proprietary technology SmartSoak® detects molecular magnets and generative AI identifies novel molecules and druggable binding pockets. 

Applications and features of FragAI: 

  • Intellectual Property shield and protection
  • Ligand- and structure-based workflows
  • Fragment evolution for FBDD
  • Hit-to-lead and lead optimization tailoring the target product profile
  • Compatible with X-ray crystallography and CryoEM derived structures
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The SMARTSOAK® Advantage for Covalent Drug Discovery

THE SMARTSOAK® ADVANTAGE FOR COVALENT DRUG DISCOVERY

SmartSoak® provides significant advantages for for covalent fragment-based drug discovery enabling rapid determination of co-structures for optimization: 

  • Conventional soaking fails to modify the cysteine in the active site
  • SmartSoak setup enables the covalent modification of cysteine
  • High resolution co-structure of human protein with novel MOA at 1.3 Å
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This year, we celebrate a significant achievement as CrystalsFirst reaches its 5th Anniversary! 

This year, we celebrate a significant achievement as CrystalsFirst reaches its 5th Anniversary!

For the past five years, CrystalsFirst has been leading the way in pushing the boundaries of structural biology and drug discovery. Our relentless dedication to innovation and outstanding performance has positioned us as a pivotal figure in the field of drug discovery, establishing groundbreaking benchmarks for drug discovery.

We are proud to report our remarkable achievements over the past five years:

  • integrated target-to-hit platform “putting structural data first”
  • unlocking chemical matter for difficult targets
  • solutions for covalent and non-covalent drug discovery
  • machine learning platform 
  • more to come…
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CRYSTALSFIRST and NEXMR Join Forces to Supercharge Fragment-Based Drug Discovery

CRYSTALSFIRST AND NEXMR JOIN FORCES TO SUPERCHARGE FRAGMENT-BASED DRUG DISCOVERY

24th July 2023 – CrystalsFirst GmbH, a leading provider of innovative crystallography solutions, and NexMR GmbH, a technology company specializing in high-performance Nuclear Magnetic Resonance (NMR), are thrilled to announce their strategic collaboration. This partnership aims to redefine the field of fragment-based drug discovery by combining CrystalsFirst’s expertise in crystallography and NexMR’s cutting-edge NMR, ultimately providing better solutions for drug discovery.

Fragment-based drug discovery is a powerful approach that enables the identification of high-quality lead compounds with improved drug-like properties. By utilizing small fragments of molecules, researchers can explore a vast chemical space and optimize the fragments to develop highly potent and selective drugs. However, the success of fragment-based drug discovery heavily relies on efficient fragment screening and accurate structural determination of the protein-fragment complexes.

CrystalsFirst has established itself as a pioneer in crystallography, offering leading technologies and services for protein crystallization and structure determination using its proprietary SmartSoak® technology. Their expertise in obtaining high-quality chemical matter has contributed to numerous breakthroughs in drug discovery projects. By partnering with NexMR, a company known for its innovative solutions in fragment screening, the collaboration will combine their respective strengths to tackle the challenges associated with fragment-based drug discovery.

NexMR’s advanced technologies enable rapid and efficient fragment screening, utilizing advanced nuclear magnetic resonance (NMR) techniques. Their unique platform allows for the identification and characterization of fragment hits, facilitating the selection of the most promising candidates for further development. By integrating NexMR’s fragment screening capabilities with CrystalsFirst’s expertise in protein crystallography, researchers will have access to a comprehensive suite of tools and services for fragment-based drug discovery campaigns.

“We are excited to partner with NexMR to enhance our capabilities in hit identification,” said Dr. Serghei Glinca, CEO of CrystalsFirst. “This collaboration allows us to provide our clients with a more holistic approach, combining cutting-edge fragment screening technologies with our world-class protein crystallography expertise. Together, we aim to accelerate the discovery of novel therapeutics.”

“We are delighted to join forces with CrystalsFirst,” added Dr. Félix Torres Hubiche, CEO of NexMR. “By integrating our fragment screening technologies with CrystalsFirst’s exceptional crystallography capabilities, we aim to deliver a streamlined and comprehensive solution for fragment-based drug discovery. This collaboration holds great promise in unlocking new chemical matter for the development of life-changing medicines.”

CrystalsFirst and NexMR are committed to driving innovation and advancing the field of fragment-based drug discovery. Through their collaboration, they aim to empower biopharmaceutical research worldwide with cutting-edge tools, expertise, and services that will accelerate the development of novel therapeutics for a wide range of diseases.

About Crystalsfirst

About NEXMR

FOR MEDIA INQUIRIES, PLEASE CONTACT:

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CRYSTALSFIRST Establishes Partnership with AKTTYVA THERAPEUTICS

CRYSTALSFIRST ESTABLISHES PARTNERSHIP WITH AKTTYVA THERAPEUTICS TO SUPPORT AI-POWERED DRUG DISCOVERY PROGRAMS

Hamburg, Germany February 23, 2023 — CrystalsFirst, a leading provider of small-molecule drug discovery services, announced today the signing of a drug discovery service agreement with
Akttyva Therapeutics. Under the terms of the agreement, CrystalsFirst will apply its proprietary high-performance X-ray crystallography and soaking technology platform to provide protein production and structural biology services on novel protein targets selected by Akttyva’s in building its pipeline. Financial details of the agreement were not disclosed.

CrystalsFirst’s innovative solutions to structural biology and fragment-based drug discovery are valuable components for ramping up our proprietary drug discovery efforts against a selected portfolio of innovative targets,” said Katya Tsaioun, PhD, Co-founder and Board member of Akttyva. Akttyva’s first target is a small molecule activator of MAP kinase MK2 and CrystalsFirst technology will allow it to strengthen its suite of proprietary assays and build a pipeline of therapeutics to treat conditions associated with vascular leak.

Dr. Tsaioun continued, “this partnership will enable Akttyva to expand its pipeline to other novel targets involved in vascular leakage. We look forward to partnering with CrystalsFirst to jump-start Akttyva’s proprietary drug development efforts as we continue to build a robust and explainable AI-assisted platform for drug discovery against unexplored targets underlying unmet needs of patients.

We are excited to be selected by Akttyva, a discovery stage biotech company focused on unlocking the full therapeutic potential of the human kinome to develop new treatments,” said Dr. Serghei Glinca, Chief Executive Officer of CrystalsFirst. “We look forward to applying our high-quality protein production expertise and SmartSoak® technology to rapidly deliver high-quality hits and leads as part of Akttyva’s structure-first approach to discovering and developing small-molecule modulators of protein targets.”

ABOUT CRYSTALSFIRST

CrystalsFirst’s unique technology platform enables customers and collaboration partners rapid access to high-fidelity chemical matter across different drug targets and binding modalities. The company offers its high-performance screening, protein, and structural biology platform to pharmaceutical and biotechnology companies for small molecule drug discovery. Within the broad fields of structure-based drug discovery and fragment-based lead generation, the application of CrystalsFirst’s proprietary technology SmartSoak® provides rapid structural insights into numerous target interaction modes with atomic resolution. The company’s fast access to the highest resolution structural data and molecular design strategies support medicinal chemistry in the development of candidate molecules in a time- and cost-efficient way.

ABOUT AKTTYVA THERAPEUTICS, INC.

Akttyva Therapeutics is a drug-discovery company with a proprietary National Science Foundation award-winning AI-assisted Discovery Engine which utilizes a human-in-the-loop 360 approach (AIDE-360), fast-docking scoring and unique databases of novel molecules. Its first program is focused on treating vascular leakage in Acute Respiratory Distress Syndrome (ARDS) by direct activation of MK2 MAP kinase and is in late preclinical stage.

CONTACT:

Dr. Serghei Glinca
serghei.glinca@crystalsfirst.com
+49 6421 968814-1

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Odyssey to Unlock Relevant Compounds

Chemical Space Docking: Odyssey to Unlock Relevant Compounds

Advances in technology have led to a major breakthrough in chemical space exploration. By combining computational and experimental methods, researchers are unlocking the full potential of structure-based drug discovery. One highly regarded approach is Chemical Space Docking, which plays a crucial role in finding promising drug candidates and valuable compounds within vast chemical space. This state-of-the-art method provides a fast and cost-effective way to identify the most relevant compounds, resulting in high hit rates and chemical diversity among hits. [1],[2]

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Thu, 26 Jan 2023, 16:00 CET
Dr. Serghei Glina, CEO CrystalsFirst GmbH & Alexander Neumann, BioSolveIT

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Our fragment-to-hit approach that has been published in the Journal of Medicinal Chemistry.

Our fragment-to-hit approach that has been published in the Journal of Medicinal Chemistry.

Fragment-based drug discovery (FBDD) has proven to be an effective method in finding therapeutics for difficult drug targets. We present a cutting-edge approach to identify active molecules in purchasable chemical space. This method begins with four small-molecule fragments that interact with protein kinase A (PKA). A template-based docking screen using Enamine’s REAL Space database was then conducted. Out of 106 selected compounds, 93 were synthesized and 40 showed activity in validation assays, with the most promising having a 13,500-fold increase in affinity. Crystal structures for six of the strongest binders were quickly obtained to confirm their binding mode. With a success-rate of 40%, this novel fragment-to-hit approach was executed in only 9 weeks. The results challenge the standard fragment prescreening methods as the standard filters used in thermal shift assays would have overlooked the initial fragments.


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