Focused On-demand Library for Alpha-methylacyl-CoA racemase

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.

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

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.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q9UHK6

UPID:

AMACR_HUMAN

Alternative names:

2-methylacyl-CoA racemase

Alternative UPACC:

Q9UHK6; A5YM47; B8Y916; B8Y918; F8W9N1; O43673; Q3KT79; Q96GH1; Q9Y3Q1

Background:

Alpha-methylacyl-CoA racemase, also known as 2-methylacyl-CoA racemase, plays a crucial role in the metabolism of fatty acids, facilitating the conversion of (R)- and (S)-stereoisomers of alpha-methyl-branched-chain fatty acyl-CoA esters. This enzyme's activity is pivotal in processing a variety of substrates, including pristanoyl-CoA and trihydroxycoprostanoyl-CoA, essential in bile acid synthesis.

Therapeutic significance:

The enzyme's dysfunction is linked to Alpha-methylacyl-CoA racemase deficiency and Congenital bile acid synthesis defect 4, diseases characterized by neurodegenerative symptoms and cholestasis, respectively. Understanding the role of Alpha-methylacyl-CoA racemase could open doors to potential therapeutic strategies for these conditions.