Focused On-demand Library for Mitochondrial 2-oxodicarboxylate carrier

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

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

Fig. 1. The sreening workflow of Receptor.AI

Our methodology leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide spectrum of biological functions.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q9BQT8

UPID:

ODC_HUMAN

Alternative names:

Mitochondrial 2-oxoadipate carrier; Solute carrier family 25 member 21

Alternative UPACC:

Q9BQT8; A8K0L0; G3V4L5; Q3MJ99

Background:

The Mitochondrial 2-oxodicarboxylate carrier, also known as Solute carrier family 25 member 21, plays a pivotal role in mitochondrial metabolism. It facilitates the transport of dicarboxylates across the inner membranes of mitochondria, crucial for the catabolism of lysine, hydroxylysine, and tryptophan. This transport is essential for the conversion of metabolites into acetyl-CoA, entering the citric acid cycle.

Therapeutic significance:

Mitochondrial DNA depletion syndrome 18, a disorder linked to mutations affecting this protein, highlights its critical role in mitochondrial function. Understanding the Mitochondrial 2-oxodicarboxylate carrier's role could open doors to potential therapeutic strategies for mitochondrial disorders.