Focused On-demand Libraries - Receptor.AI 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.


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


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 employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening 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 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
Receptor.AI
 
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, known alternatively as Cell division protein kinase 4 and PSK-J3, is integral to cell cycle control. It forms part of the cyclin D-CDK4 complexes that regulate the G(1)/S transition by phosphorylating RB1 and other retinoblastoma proteins, thus controlling cell proliferation. Its activity is also crucial for the transcriptional regulation of genes essential for cell cycle progression.

THERAPEUTIC SIGNIFICANCE:
The association of Cyclin-dependent kinase 4 with melanoma, specifically cutaneous malignant 3, positions it as a key target in cancer therapy. Variants affecting the CDK4 gene are linked to disease susceptibility, making it a prime candidate for developing targeted treatments. The exploration of CDK4's role could lead to groundbreaking therapeutic approaches.

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