Focused On-demand Library for Glutaryl-CoA dehydrogenase, mitochondrial

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

Q92947

UPID:

GCDH_HUMAN

Alternative names:

Alternative UPACC:

Q92947; A8K2Z2; O14719

Background:

Glutaryl-CoA dehydrogenase, mitochondrial, is a pivotal enzyme in the metabolism of L-lysine, L-hydroxylysine, and L-tryptophan, catalyzing the conversion of glutaryl-CoA to crotonyl-CoA and CO(2). This process is essential for the proper degradation of these amino acids, utilizing electron transfer flavoprotein as its electron acceptor. However, the short isoform of this enzyme is inactive.

Therapeutic significance:

Glutaric aciduria 1, a metabolic disorder resulting from variants affecting this enzyme's gene, highlights its critical role in human health. Understanding the role of Glutaryl-CoA dehydrogenase, mitochondrial, could open doors to potential therapeutic strategies for this and related disorders.