Focused On-demand Library for Peroxisomal acyl-coenzyme A oxidase 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.

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 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

Q15067

UPID:

ACOX1_HUMAN

Alternative names:

Palmitoyl-CoA oxidase; Peroxisomal fatty acyl-CoA oxidase; Straight-chain acyl-CoA oxidase

Alternative UPACC:

Q15067; A8K6X8; A8KAA0; B4DK61; F5GYQ8; Q12863; Q15068; Q15101; Q16131; Q7Z3W5; Q9UD31

Background:

Peroxisomal acyl-coenzyme A oxidase 1, also known as Palmitoyl-CoA oxidase, plays a pivotal role in the beta-oxidation of very-long-chain fatty acids. This enzyme catalyzes the desaturation of fatty acyl-CoAs, converting them into enoyl-CoAs and producing hydrogen peroxide. Its activity is crucial for energy production and lipid metabolism, with optimal activity against medium-chain fatty acyl-CoAs.

Therapeutic significance:

The enzyme's dysfunction is linked to Adrenoleukodystrophy, pseudoneonatal, and Mitchell syndrome, diseases characterized by neurological and metabolic abnormalities. Understanding the role of Peroxisomal acyl-coenzyme A oxidase 1 could open doors to potential therapeutic strategies for these disorders, highlighting its importance in medical research.