Focused On-demand Library for Cyclin-dependent kinase 4

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.

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.

Our top-notch dedicated system is used to design specialised 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.

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

P11802

UPID:

CDK4_HUMAN

Alternative names:

Cell division protein kinase 4; PSK-J3

Alternative UPACC:

P11802; B2R9A0; B4DNF9; O00576; Q6FG61

Background:

Cyclin-dependent kinase 4 (CDK4), also known as Cell division protein kinase 4 and PSK-J3, plays a pivotal role in cell cycle regulation. As a Ser/Thr-kinase component of cyclin D-CDK4 complexes, it phosphorylates and inhibits members of the retinoblastoma (RB) protein family, facilitating G(1)/S transition in the cell cycle. This process involves the phosphorylation of RB1, enabling the transcription of E2F target genes crucial for cell cycle progression.

Therapeutic significance:

CDK4's involvement in melanoma, cutaneous malignant 3, underscores its therapeutic significance. Disease susceptibility is linked to genetic variants affecting CDK4, highlighting its potential as a target for therapeutic intervention in melanoma treatment. Understanding the role of Cyclin-dependent kinase 4 could open doors to potential therapeutic strategies.