Focused On-demand Library for Serine/threonine-protein kinase ATR

Details

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.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by Reaxense.


The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


We utilise our cutting-edge, exclusive workflow to develop 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.


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
Receptor.AI
 
UPACC
Q13535

UPID:
ATR_HUMAN

ALTERNATIVE NAMES:
Ataxia telangiectasia and Rad3-related protein; FRAP-related protein 1

ALTERNATIVE UPACC:
Q13535; Q59HB2; Q7KYL3; Q93051; Q9BXK4

BACKGROUND:
The Serine/threonine-protein kinase ATR, or FRAP-related protein 1, is a critical DNA damage sensor. It recognizes DNA damage through its substrate consensus sequence, leading to the phosphorylation of several key proteins that inhibit DNA replication and promote repair processes. ATR's role is crucial in the regulation of cell cycle checkpoints and apoptosis following DNA damage.

THERAPEUTIC SIGNIFICANCE:
Given ATR's key role in DNA damage response and its association with diseases like Seckel syndrome 1 and familial Cutaneous telangiectasia and cancer syndrome, targeting ATR could offer novel therapeutic avenues. The exploration of ATR's functions and mechanisms offers promising potential for the development of targeted therapies.

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