Focused On-demand Library for Serine/threonine-protein kinase PAK 5

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.

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.

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

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q9P286

UPID:

PAK5_HUMAN

Alternative names:

p21-activated kinase 5; p21-activated kinase 7

Alternative UPACC:

Q9P286; A8K5T6; D3DW14; Q5W115; Q8TB93; Q9BX09; Q9ULF6

Background:

Serine/threonine-protein kinase PAK 5, also known as p21-activated kinase 5 and 7, is a pivotal enzyme in signaling pathways that govern cell migration, proliferation, and survival. It is activated by growth factor receptors or CDC42 and RAC1, leading to autophosphorylation on serine/threonine residues. This kinase not only phosphorylates RAF1 to stimulate its activity but also promotes cell survival by phosphorylating BAD. Additionally, it plays a role in cytoskeletal organization by phosphorylating CTNND1 and regulating microtubule stability.

Therapeutic significance:

Understanding the role of Serine/threonine-protein kinase PAK 5 could open doors to potential therapeutic strategies.