Focused On-demand Library for Alpha-L-iduronidase

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.


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

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
P35475

UPID:
IDUA_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
P35475; B3KWK6

BACKGROUND:
Alpha-L-iduronidase is a pivotal enzyme in the breakdown of glycosaminoglycans within lysosomes, essential for cellular function. Mutations affecting this enzyme result in mucopolysaccharidosis type 1, with varying degrees of severity, including MPS1H, MPS1H/S, and MPS1S, characterized by skeletal deformities, organ enlargement, and in severe cases, intellectual disability.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Alpha-L-iduronidase could open doors to potential therapeutic strategies. For diseases like mucopolysaccharidosis type 1, enzyme replacement therapy has emerged as a viable treatment option, underscoring the enzyme's importance in medical research and drug development.

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