Focused On-demand Library for Mitochondrial 2-oxodicarboxylate carrier

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.

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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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

Fig. 1. The sreening workflow of Receptor.AI

Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse 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.