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.


Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed 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 use our state-of-the-art dedicated workflow for designing 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
P11177

UPID:
ODPB_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
P11177; B2R7L0; B4DDD7; Q6FH45; Q9BQ27; Q9UFK3

BACKGROUND:
The mitochondrial Pyruvate dehydrogenase E1 component subunit beta is crucial for energy production, catalyzing pyruvate's transformation into acetyl-CoA and CO2. This process is vital for connecting glycolysis and the tricarboxylic acid cycle, key pathways in cellular respiration.

THERAPEUTIC SIGNIFICANCE:
Linked to Pyruvate dehydrogenase E1-beta deficiency, this protein's dysfunction results in severe metabolic disorders in children, including life-threatening lactic acidosis. Targeting this protein's pathway offers a promising avenue for therapeutic intervention in such metabolic diseases.

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