Focused On-demand Library for Pyruvate dehydrogenase E1 component subunit alpha, testis-specific form, mitochondrial

Focused On-demand Libraries - Reaxense 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 our partner 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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening 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 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

Reaxense

upacc

P29803

UPID:

ODPAT_HUMAN

Alternative names:

PDHE1-A type II

Alternative UPACC:

P29803; B2R9Q3; Q0VDI5; Q4VC02; Q6NXQ1

Background:

The Pyruvate dehydrogenase E1 component subunit alpha, testis-specific form, mitochondrial, also known as PDHE1-A type II, plays a pivotal role in cellular energy metabolism. It facilitates the conversion of pyruvate to acetyl-CoA and CO2, bridging the glycolytic pathway with the tricarboxylic cycle, essential for ATP production.

Therapeutic significance:

Linked to Spermatogenic failure 70, a disorder marked by azoospermia and sperm immotility, understanding the role of PDHE1-A type II could unveil novel therapeutic strategies to combat male infertility.