Focused On-demand Library for Peripheral plasma membrane protein CASK

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 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.

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 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

O14936

UPID:

CSKP_HUMAN

Alternative names:

Calcium/calmodulin-dependent serine protein kinase; Protein lin-2 homolog

Alternative UPACC:

O14936; A6NES1; B7ZKY0; O43215; Q17RI4; Q59HA0; Q5VT16; Q5VT17; Q5VT18; Q5VT19; Q66T42; Q9BYH6; Q9NYB2; Q9NYB3

Background:

Peripheral plasma membrane protein CASK, also known as Calcium/calmodulin-dependent serine protein kinase, plays a pivotal role in synaptic transmembrane protein anchoring and ion channel trafficking. It is a multidomain scaffolding protein that catalyzes the phosphotransfer from ATP to proteins such as NRXN1. CASK is integral to neural development and gene expression regulation, interacting with transcription factor TBR1 and mediating links between the extracellular matrix and the cytoskeleton.

Therapeutic significance:

CASK's involvement in Intellectual developmental disorder with microcephaly and pontine and cerebellar hypoplasia, and FG syndrome 4, underscores its potential as a target for therapeutic intervention. Understanding the role of CASK could open doors to potential therapeutic strategies for these neurological disorders.