Focused On-demand Library for [Pyruvate dehydrogenase [acetyl-transferring]]-phosphatase 1, 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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated 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.

Our top-notch dedicated system is used to design specialised 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 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

Q9P0J1

UPID:

PDP1_HUMAN

Alternative names:

Protein phosphatase 2C; Pyruvate dehydrogenase phosphatase catalytic subunit 1

Alternative UPACC:

Q9P0J1; B3KX71; J3KPU0; Q5U5K1

Background:

[Pyruvate dehydrogenase [acetyl-transferring]]-phosphatase 1, mitochondrial, also known as Protein phosphatase 2C and Pyruvate dehydrogenase phosphatase catalytic subunit 1, plays a pivotal role in cellular energy metabolism. It catalyzes the dephosphorylation and reactivation of the alpha subunit of the E1 component of the pyruvate dehydrogenase complex, a key step in the conversion of pyruvate to acetyl-CoA.

Therapeutic significance:

The protein is directly linked to Pyruvate dehydrogenase phosphatase deficiency, a condition characterized by lactic acidosis and neurological dysfunction. This association underscores the protein's potential as a target for therapeutic intervention in metabolic disorders.