Focused On-demand Library for 4-hydroxybenzoate polyprenyltransferase, 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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed 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.

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

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

Q96H96

UPID:

COQ2_HUMAN

Alternative names:

4-hydroxybenzoate decaprenyltransferase; COQ2 homolog; Para-hydroxybenzoate--polyprenyltransferase

Alternative UPACC:

Q96H96; A0A1D8H0A6; O95331; Q1JQ78; Q684R2

Background:

4-hydroxybenzoate polyprenyltransferase, mitochondrial, also known as COQ2 homolog, plays a pivotal role in the biosynthesis of Coenzyme Q10 (CoQ10). This enzyme catalyzes the prenylation of para-hydroxybenzoate with an all-trans polyprenyl donor, producing CoQ10, essential for electron transport in the mitochondrial respiratory chain.

Therapeutic significance:

Mutations in COQ2 are linked to Coenzyme Q10 deficiency, primary, 1, and Multiple system atrophy 1, disorders with diverse manifestations including encephalopathy and parkinsonism. Targeting COQ2 could offer novel therapeutic avenues for these conditions.