Focused On-demand Library for Cyclin-dependent kinase 5

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.

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.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

Q00535

UPID:

CDK5_HUMAN

Alternative names:

Cell division protein kinase 5; Cyclin-dependent-like kinase 5; Serine/threonine-protein kinase PSSALRE; Tau protein kinase II catalytic subunit

Alternative UPACC:

Q00535; A1XKG3

Background:

Cyclin-dependent kinase 5 (CDK5) plays a pivotal role in neuronal development, including cell cycle arrest, differentiation, and synaptic plasticity. It phosphorylates a wide array of substrates, influencing processes such as axonal growth, synaptic vesicle exocytosis, and neurotransmitter release. CDK5's activity is tightly regulated by its activators, p35 and p39, ensuring its specific function in postmitotic neurons.

Therapeutic significance:

CDK5's aberrant activation is linked to neurodegenerative diseases, including Lissencephaly 7, characterized by severe brain malformations and early-onset intractable seizures. Understanding CDK5's role could unveil novel therapeutic strategies for these devastating conditions.