Focused On-demand Library for Serine/threonine-protein kinase PAK 6

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by Reaxense.


The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


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


 

Fig. 1. The screening 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.


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
Receptor.AI
 
UPACC
Q9NQU5

UPID:
PAK6_HUMAN

ALTERNATIVE NAMES:
PAK-5; p21-activated kinase 6

ALTERNATIVE UPACC:
Q9NQU5; A8K2G2; B3KYB0; G5E9R2

BACKGROUND:
The Serine/threonine-protein kinase PAK 6, with aliases PAK-5 and p21-activated kinase 6, is integral to gene transcription control. It is activated by effectors like AR or MAP2K6/MAPKK6, leading to the inhibition of AR and ESR1-mediated transcription. Its interaction with IQGAP1 suggests a role in cytoskeleton regulation, while its ability to phosphorylate BAD points to a protective role against apoptosis.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Serine/threonine-protein kinase PAK 6 holds promise for unveiling novel therapeutic avenues.

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