Focused On-demand Library for Urokinase-type plasminogen activator

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

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.

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

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

P00749

UPID:

UROK_HUMAN

Alternative names:

Alternative UPACC:

P00749; B4DPZ2; Q15844; Q16618; Q53XS3; Q5SWW9; Q969W6

Background:

The Urokinase-type plasminogen activator (UPA), encoded by the gene with accession number P00749, plays a pivotal role in the fibrinolysis system by specifically converting the zymogen plasminogen into the active enzyme plasmin. This process is crucial for the breakdown of blood clots and maintaining vascular health.

Therapeutic significance:

UPA's aberrant activity is linked to Quebec platelet disorder, a bleeding condition characterized by excessive PLAU levels within platelets, leading to abnormal fibrinolysis. Targeting UPA's function or its dysregulation offers a promising avenue for developing treatments for this disorder and potentially other fibrinolysis-related conditions.