Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.


Our top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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
P29803

UPID:
ODPAT_HUMAN

ALTERNATIVE NAMES:
PDHE1-A type II

ALTERNATIVE UPACC:
P29803; B2R9Q3; Q0VDI5; Q4VC02; Q6NXQ1

BACKGROUND:
PDHE1-A type II, a mitochondrial protein, is crucial for the pyruvate dehydrogenase complex, converting pyruvate into acetyl-CoA and CO2. This process is vital for connecting glycolysis and the tricarboxylic acid cycle, key pathways in energy production.

THERAPEUTIC SIGNIFICANCE:
Given its association with Spermatogenic failure 70, characterized by severe male infertility due to azoospermia or necrozoospermia, PDHE1-A type II presents a promising target for developing treatments aimed at restoring fertility.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.