Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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 employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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
O15528

UPID:
CP27B_HUMAN

ALTERNATIVE NAMES:
25-OHD-1 alpha-hydroxylase; 25-hydroxyvitamin D(3) 1-alpha-hydroxylase; Calcidiol 1-monooxygenase; Cytochrome P450 subfamily XXVIIB polypeptide 1; Cytochrome P450C1 alpha; Cytochrome P450VD1-alpha; Cytochrome p450 27B1

ALTERNATIVE UPACC:
O15528; B2RC61; Q548T3

BACKGROUND:
Cytochrome P450 27B1, alternatively known as 25-hydroxyvitamin D-1 alpha hydroxylase, is a key enzyme in the activation of vitamin D. It facilitates the hydroxylation of calcidiol to calcitriol, the active form of vitamin D, which is vital for maintaining calcium levels and bone health. Its function underscores the intricate balance of vitamin D metabolism and its systemic effects.

THERAPEUTIC SIGNIFICANCE:
Given its central role in vitamin D activation, mutations affecting Cytochrome P450 27B1 lead to Rickets vitamin D-dependent 1A, underscoring the enzyme's therapeutic significance. Advancements in understanding its mechanism could pave the way for innovative treatments aimed at correcting these genetic variants, potentially revolutionizing care for affected individuals.

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