Focused On-demand Library for Cyclin-dependent kinase-like 5

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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.

We utilise our cutting-edge, exclusive workflow to develop focused 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 distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

O76039

UPID:

CDKL5_HUMAN

Alternative names:

Serine/threonine-protein kinase 9

Alternative UPACC:

O76039; G9B9X4; Q14198; Q5H985; Q8IYC7; Q9UJL6

Background:

Cyclin-dependent kinase-like 5, also known as Serine/threonine-protein kinase 9, plays a crucial role in the phosphorylation of MECP2, impacting neurological functions. Its involvement in ciliogenesis suggests a broader significance in cellular structures and signaling pathways.

Therapeutic significance:

The protein's mutation is directly linked to Developmental and Epileptic Encephalopathy 2, a severe form of epilepsy starting in infancy, resembling but distinct from Rett syndrome. Understanding Cyclin-dependent kinase-like 5's role could pave the way for innovative treatments for this debilitating condition.