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 employ our advanced, specialised process to create targeted 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.


Our library distinguishes itself through several key aspects:


  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.

  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.

  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.

  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.


PARTNER
Receptor.AI
 
UPACC
P78562

UPID:
PHEX_HUMAN

ALTERNATIVE NAMES:
Metalloendopeptidase homolog PEX; Vitamin D-resistant hypophosphatemic rickets protein; X-linked hypophosphatemia protein

ALTERNATIVE UPACC:
P78562; O00678; Q13646; Q2M325; Q93032; Q99827

BACKGROUND:
The Phosphate-regulating neutral endopeptidase PHEX, known for its alternative names such as Vitamin D-resistant hypophosphatemic rickets protein, is integral in the cleavage of MEPE and DMP1-derived ASARM peptides. This process is vital for dentin mineralization and phosphate reabsorption in kidneys, showcasing the protein's significant role in phosphate homeostasis and bone health.

THERAPEUTIC SIGNIFICANCE:
Given its crucial function in phosphate regulation and bone mineralization, mutations affecting PHEX are associated with X-linked hypophosphatemic rickets, characterized by growth failure and skeletal deformities. The exploration of PHEX's biological mechanisms offers promising avenues for developing targeted therapies aimed at correcting phosphate metabolism abnormalities and enhancing bone mineral density.

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