Focused On-demand Library for Serine/threonine-protein kinase MRCK beta

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.

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.

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

Q9Y5S2

UPID:

MRCKB_HUMAN

Alternative names:

CDC42-binding protein kinase beta; DMPK-like beta; Myotonic dystrophy kinase-related CDC42-binding kinase beta

Alternative UPACC:

Q9Y5S2; A9JR72; Q2L7A5; Q86TJ1; Q9ULU5

Background:

Serine/threonine-protein kinase MRCK beta, also known as CDC42-binding protein kinase beta, plays a pivotal role in cytoskeleton reorganization and cell migration. It achieves this through phosphorylation of key proteins such as PPP1R12C and MYL9/MLC2, crucial for actin cytoskeletal reorganization. Additionally, it collaborates with MYO18A and LURAP1 to modulate lamellar actomyosin retrograde flow, essential for cell protrusion and migration.

Therapeutic significance:

The protein's involvement in Chilton-Okur-Chung neurodevelopmental syndrome, characterized by developmental delay and intellectual disability, underscores its therapeutic significance. Understanding the role of Serine/threonine-protein kinase MRCK beta could open doors to potential therapeutic strategies for this and related disorders.