Focused On-demand Library for Serine/threonine-protein kinase PAK 1

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.

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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

Q13153

UPID:

PAK1_HUMAN

Alternative names:

Alpha-PAK; p21-activated kinase 1; p65-PAK

Alternative UPACC:

Q13153; O75561; Q13567; Q32M53; Q32M54; Q86W79

Background:

Serine/threonine-protein kinase PAK 1, known as Alpha-PAK, p21-activated kinase 1, or p65-PAK, plays a pivotal role in cell signaling pathways. It influences cytoskeleton dynamics, cell adhesion, migration, proliferation, apoptosis, and vesicle-mediated transport. PAK1's activation is linked to CDC42 and RAC1, connecting GTPases to the JNK MAP kinase pathway and influencing actin cytoskeleton reorganization.

Therapeutic significance:

PAK1's involvement in Intellectual developmental disorder with macrocephaly, seizures, and speech delay highlights its potential as a therapeutic target. Understanding PAK1's role could open doors to novel strategies for treating neurodevelopmental disorders.