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.


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 screening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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
Q9H093

UPID:
NUAK2_HUMAN

ALTERNATIVE NAMES:
Omphalocele kinase 2; SNF1/AMP kinase-related kinase

ALTERNATIVE UPACC:
Q9H093

BACKGROUND:
The NUAK family SNF1-like kinase 2, with alternative names Omphalocele kinase 2 and SNF1/AMP kinase-related kinase, is a stress-activated kinase essential for cellular adaptation to glucose starvation. It plays a significant role in apoptosis regulation, cell motility, and embryonic neural tube closure by phosphorylating key components of the Hippo signaling pathway, such as LATS1 and LATS2, which affects the localization and function of YAP1.

THERAPEUTIC SIGNIFICANCE:
The involvement of NUAK family SNF1-like kinase 2 in Anencephaly 2, characterized by severe neural tube defects, underscores its potential as a target for therapeutic intervention. Exploring the kinase's functions and mechanisms may provide valuable insights into developing treatments for this and possibly other developmental anomalies.

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