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

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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 procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

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.