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.


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 utilise our cutting-edge, exclusive workflow to develop 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
Q9NWM8

UPID:
FKB14_HUMAN

ALTERNATIVE NAMES:
22 kDa FK506-binding protein; FK506-binding protein 14; Rotamase

ALTERNATIVE UPACC:
Q9NWM8

BACKGROUND:
The protein Peptidyl-prolyl cis-trans isomerase FKBP14, known for its roles in accelerating protein synthesis and targeting collagen, is pivotal in maintaining connective tissue health. Its alternative names include FK506-binding protein 14 and Rotamase.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Peptidyl-prolyl cis-trans isomerase FKBP14 could open doors to potential therapeutic strategies, especially considering its link to Ehlers-Danlos syndrome, kyphoscoliotic type 2. This connection offers a promising avenue for research into treatments that could significantly impact those affected by such connective tissue disorders.

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