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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening 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 stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.


PARTNER
Receptor.AI
 
UPACC
Q9UQ84

UPID:
EXO1_HUMAN

ALTERNATIVE NAMES:
Exonuclease I

ALTERNATIVE UPACC:
Q9UQ84; O60545; O75214; O75466; Q5T396; Q96IJ1; Q9UG38; Q9UNW0

BACKGROUND:
Exonuclease 1, known for its critical involvement in DNA mismatch repair, possesses unique exonuclease activities that ensure genomic stability. By excising mismatch-containing DNA tracts and processing 5'-overhanging flap structures, it safeguards DNA integrity during replication and repair. Its indispensable role in somatic hypermutation and class switch recombination of immunoglobulin genes underlines its importance in adaptive immunity and meiotic processes, making it a key player in maintaining cellular health and genetic diversity.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Exonuclease 1 could open doors to potential therapeutic strategies.

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