Focused On-demand Library for D-2-hydroxyglutarate dehydrogenase, mitochondrial

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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

We utilise our cutting-edge, exclusive workflow to develop 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

Q8N465

UPID:

D2HDH_HUMAN

Alternative names:

Alternative UPACC:

Q8N465; B4E3L6; E7ENP2; Q6IQ24; Q8N5Q8

Background:

D-2-hydroxyglutarate dehydrogenase, mitochondrial, is a pivotal enzyme that catalyzes the conversion of D-2-hydroxyglutarate (D-2-HG) to alpha-ketoglutarate. This process is crucial for the metabolism of specific hydroxyacids, including D-malate and D-lactate, showcasing a preference for D-2-HG and D-MAL. The enzyme's activity is essential for maintaining metabolic balance within the mitochondria.

Therapeutic significance:

D-2-hydroxyglutarate dehydrogenase plays a critical role in D-2-hydroxyglutaric aciduria 1, a rare metabolic disorder marked by developmental delays, epilepsy, and cardiomyopathy. Understanding the enzyme's function could pave the way for innovative treatments targeting the metabolic pathways involved in this disease.