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

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening 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 is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

P08559

UPID:

ODPA_HUMAN

Alternative names:

PDHE1-A type I

Alternative UPACC:

P08559; A5YVE9; B2R5P7; B7Z3T7; B7Z3X5; Q53H41; Q5JPT8; Q9NP12; Q9UBJ8; Q9UBU0; Q9UNG4; Q9UNG5

Background:

The Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial, also known as PDHE1-A type I, 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.

Therapeutic significance:

Pyruvate dehydrogenase E1-alpha deficiency, a disease linked to this protein, manifests in a spectrum from fatal lactic acidosis in newborns to chronic neurological dysfunction. Understanding the role of PDHE1-A type I could lead to novel therapeutic strategies for managing this condition.