Focused On-demand Library for Serine/threonine-protein kinase PAK 2

Focused On-demand Libraries - Reaxense 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 our associate Reaxense.

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 top-notch dedicated system is used to design specialised 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.

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

Q13177

UPID:

PAK2_HUMAN

Alternative names:

Gamma-PAK; PAK65; S6/H4 kinase; p21-activated kinase 2; p58

Alternative UPACC:

Q13177; Q13154; Q6ISC3

Background:

Serine/threonine-protein kinase PAK 2, also known as Gamma-PAK, PAK65, and p21-activated kinase 2, is a pivotal enzyme in various signaling pathways, including cytoskeleton regulation, cell motility, and cell cycle progression. It acts as an effector of CDC42 and RAC1 GTPases, undergoing autophosphorylation upon activation. Its roles extend to apoptosis, proliferation, and kinase-independent functions such as spindle orientation during mitosis.

Therapeutic significance:

PAK2's involvement in Knobloch syndrome 2, characterized by severe eye and neurological conditions, underscores its potential as a therapeutic target. Understanding the role of Serine/threonine-protein kinase PAK 2 could open doors to potential therapeutic strategies for this and related disorders.