AI-ACCELERATED DRUG DISCOVERY

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

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner 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 high-tech, dedicated method is applied to construct targeted libraries for enzymes.

 Fig. 1. The sreening 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.

Key features that set our library apart include:

  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

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.

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