Focused On-demand Library for Cyclin-dependent kinase 4

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

Our high-tech, dedicated method is applied to construct targeted 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.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

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.