AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Heparin cofactor 2

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

Key features that set our library apart include:

  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

P05546

UPID:

HEP2_HUMAN

Alternative names:

Heparin cofactor II; Protease inhibitor leuserpin-2; Serpin D1

Alternative UPACC:

P05546; B2RAI1; D3DX34; Q6IBZ5

Background:

Heparin cofactor 2 (HC-II), also known as Serpin D1, plays a crucial role in blood coagulation. It acts as a thrombin inhibitor, primarily activated by glycosaminoglycans such as heparin or dermatan sulfate. This protein not only takes over the role of antithrombin III in the presence of dermatan sulfate but also exhibits glycosaminoglycan-independent inhibition of chymotrypsin. Additionally, HC-II possesses chemotactic activity for monocytes and neutrophils, highlighting its multifunctional nature.

Therapeutic significance:

HC-II's involvement in thrombophilia due to heparin cofactor 2 deficiency underscores its therapeutic significance. This condition, characterized by a predisposition to recurrent thrombosis, is linked to genetic variants affecting HC-II. Understanding the intricate mechanisms of HC-II could pave the way for innovative therapeutic strategies targeting thrombotic disorders.

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