Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are 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.


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
Q6NVY1

UPID:
HIBCH_HUMAN

ALTERNATIVE NAMES:
3-hydroxyisobutyryl-coenzyme A hydrolase

ALTERNATIVE UPACC:
Q6NVY1; D3DPI4; Q53GA8; Q53GF2; Q53RF7; Q53TC6; Q92931; Q9BS94

BACKGROUND:
3-hydroxyisobutyryl-CoA hydrolase, a mitochondrial enzyme, also known as 3-hydroxyisobutyryl-coenzyme A hydrolase, is pivotal in the catabolism of valine, a branched-chain amino acid. It exhibits specificity for hydrolyzing 3-hydroxyisobutyryl-CoA (HIBYL-CoA) and shows significant activity towards isobutyryl-CoA, suggesting its role in valine degradation pathways. The enzyme's ability to also hydrolyze 3-hydroxypropanoyl-CoA underscores its versatility in metabolic processes.

THERAPEUTIC SIGNIFICANCE:
Linked to 3-hydroxyisobutyryl-CoA hydrolase deficiency, this protein's dysfunction results in profound metabolic disturbances, including delayed psychomotor development and neurodegeneration. The exploration of 3-hydroxyisobutyryl-CoA hydrolase could lead to potential therapeutic strategies for treating this metabolic disorder.

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