Focused On-demand Library for Urokinase-type plasminogen activator

Focused On-demand Libraries - Reaxense 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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

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.