Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


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 top-notch dedicated system is used to design specialised 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
Q99759

UPID:
M3K3_HUMAN

ALTERNATIVE NAMES:
MAPK/ERK kinase kinase 3

ALTERNATIVE UPACC:
Q99759; B2RCW2; D3DU15; Q5BKZ6; Q8N3I9

BACKGROUND:
The protein Mitogen-activated protein kinase kinase kinase 3, alternatively named MAPK/ERK kinase kinase 3, is a core component of a signaling cascade that activates NF-kappa-B, AP1, and DDIT3 transcriptional regulators. This cascade is essential for transmitting signals from the cell surface to the nucleus, influencing cellular processes.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Mitogen-activated protein kinase kinase kinase 3 offers a promising avenue for the development of novel therapeutic approaches. Its key role in signal transduction pathways underscores its potential as a therapeutic target in drug discovery.

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