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.”


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.


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.


Dr. Serghei Glinca
+49 6421 968814-1



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


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

Magnet for the Needle in Haystack: “Crystal Structure First” Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces

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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Dr. Serghei Glinca will be presenting at Xtalks on 13th October

Fragment-Based Drug Discovery — Hitting Targets Using the Right Chemistry and Expertise Alliances

Fragment-Based Drug Discovery (FBDD) has gained significant attention and importance in recent years as a method for identifying and optimizing hits for drug development. It has led to the development of approved therapeutics and numerous drug candidates, and has enabled the industry to tackle previously considered “undruggable” targets.

FBDD utilizes the benefits of biophysical, biostructural, and biochemical techniques to detect low molecular weight molecules, known as “fragments”, that bind to a target. This approach has several advantages over traditional high-throughput screening, including lower cost, greater chemical diversity, and wider sampling of potential follow-up compounds.

Experts in the field of FBDD will present case studies and the potential of various cutting-edge strategies for successful hit identification and optimization in this talk. Additionally, Dr. Nir London will present how electrophilic fragment screening can speed up the discovery of a new generation of covalent probes for challenging targets. He will also discuss the application of this method for the discovery of the first in-vivo active chemical probe for Pin1 proline isomerase and SARS-CoV-2 main protease.

Several discovery partners will provide key expertise, including 2bind, which offers a comprehensive service package for all types of projects and scientific questions, including fragment libraries, hit identification, hit validation, and biophysical assays for SAR and medicinal chemistry optimization. CrystalsFirst provides a state-of-the-art structural biology platform to unlock chemical matter for pharmaceutical and biotechnology companies in drug discovery. Its unique technology SmartSoak® stabilizes protein crystals for X-ray crystallography, providing rapid access to high-quality co-structures. Oncodesign is an expert in integrated drug discovery services, offering hit to lead optimization starting from identified fragments and full lead optimization with a dedicated multidisciplinary team.

Thu, 13 Oct 2022


Dr. Serghei Glinca will present on the next BioSolveIT webinar

Unlocking chemical matter on scale

Fragment-based drug discovery (FBDD) has become an indispensable resource for medicinal chemists in searching for lead candidates. To effectively evaluate fragments, various biophysical methods are applied using a cascade approach as a pre-screening step before determining protein-ligand interactions. This approach has been found to be more effective than direct crystallographic screening based on research.

The use of X-ray crystallography as a primary fragment screening method has been limited by the lack of robust systems for soaking experiments and the solubility challenges of fragments. One of the major obstacles in crystal soaking is the sensitivity of protein crystals, but this can be overcome with the SmartSoak® technology, which stabilizes protein crystals to create high-performance soaking systems without any need for trial-and-error optimization.

Our case studies highlight the advantages of using crystallographic fragment screening as the primary screening method for hit identification. The resulting structural data can then be used to explore chemical space on a large scale using computational methods.

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Tue, 07 Jul 2020, 17:00 CET (Berlin)
Dr. Serghei Glina, CEO CrystalsFirst GmbH, Marburg, Germany

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