Focused On-demand Library for A disintegrin and metalloproteinase with thrombospondin motifs 13

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

Q76LX8

UPID:

ATS13_HUMAN

Alternative names:

von Willebrand factor-cleaving protease

Alternative UPACC:

Q76LX8; Q6UY16; Q710F6; Q711T8; Q96L37; Q9H0G3; Q9UGQ1

Background:

A disintegrin and metalloproteinase with thrombospondin motifs 13 (ADAMTS13), also known as von Willebrand factor-cleaving protease, plays a crucial role in hemostasis by cleaving the vWF multimers in plasma. This process is essential for controlling vWF-mediated platelet thrombus formation, ensuring the proper function of the circulatory system.

Therapeutic significance:

ADAMTS13's dysfunction is directly linked to Thrombotic thrombocytopenic purpura, hereditary, a severe hematologic disease. Understanding the role of ADAMTS13 could open doors to potential therapeutic strategies for managing and treating this condition, highlighting its significance in drug discovery.