Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.


Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by Reaxense.


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.


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 comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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
Q9Y2M0

UPID:
FAN1_HUMAN

ALTERNATIVE NAMES:
FANCD2/FANCI-associated nuclease 1; Myotubularin-related protein 15

ALTERNATIVE UPACC:
Q9Y2M0; A8K4M2; Q86WU8

BACKGROUND:
Fanconi-associated nuclease 1, identified by its alternative names FANCD2/FANCI-associated nuclease 1 and Myotubularin-related protein 15, is a key player in the DNA damage response pathway. It exhibits a 5'-3' exonuclease activity, crucial for the excision of interstrand cross-links (ICL) from DNA, thereby facilitating the repair of these potentially lethal lesions.

THERAPEUTIC SIGNIFICANCE:
Given its critical function in DNA repair mechanisms, Fanconi-associated nuclease 1 is directly linked to the pathogenesis of interstitial nephritis, karyomegalic, a chronic kidney disease. Exploring the functions and mechanisms of this protein could lead to innovative therapeutic approaches for diseases stemming from DNA repair deficiencies.

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