Focused On-demand Library for Antithrombin-III

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 our partner Reaxense.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

We employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

P01008

UPID:

ANT3_HUMAN

Alternative names:

Serpin C1

Alternative UPACC:

P01008; B2R6P0; P78439; P78447; Q13815; Q5TC78; Q7KZ43; Q7KZ97; Q9UC78

Background:

Antithrombin-III, also known as Serpin C1, plays a pivotal role in the regulation of blood coagulation, acting as the primary serine protease inhibitor in plasma. It targets key factors in the coagulation cascade, including thrombin, matriptase-3/TMPRSS7, and factors IXa, Xa, and XIa, with its activity significantly amplified in the presence of heparin.

Therapeutic significance:

Antithrombin III deficiency, a risk factor for hereditary thrombophilia, underscores the critical function of Antithrombin-III in preventing thrombosis. This condition manifests in various forms, from decreased antigenic and functional levels to mutations affecting thrombin and heparin-binding domains, highlighting the therapeutic potential of targeting Antithrombin-III in coagulation disorders.