AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Antithrombin-III

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.

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.

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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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.

Looking for more information on this library or underlying technology? Fill out the form below and we'll be in touch with all the details you need.
Thank you! Your submission has been received!
Oops! Something went wrong while submitting the form.