Focused On-demand Library for Heparin cofactor 2

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.


Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by Reaxense.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
P05546

UPID:
HEP2_HUMAN

ALTERNATIVE NAMES:
Heparin cofactor II; Protease inhibitor leuserpin-2; Serpin D1

ALTERNATIVE UPACC:
P05546; B2RAI1; D3DX34; Q6IBZ5

BACKGROUND:
The protein Heparin cofactor 2, with alternative names Protease inhibitor leuserpin-2 and Serpin D1, is a pivotal thrombin inhibitor. It is uniquely activated by glycosaminoglycans, shifting the balance of thrombin inhibition from antithrombin III to HC-II in the presence of dermatan sulfate. Beyond its primary function, HC-II also inhibits chymotrypsin and exerts chemotactic effects on monocytes and neutrophils, underscoring its broad biological significance.

THERAPEUTIC SIGNIFICANCE:
Given its critical role in modulating thrombosis, Heparin cofactor 2 is at the heart of research into thrombophilia due to heparin cofactor 2 deficiency. This genetic disorder, leading to an increased risk of thrombosis, highlights the potential of HC-II as a target for therapeutic intervention. Delving deeper into HC-II's function could unlock new avenues for treating thrombotic conditions.

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