Focused On-demand Library for Enoyl-CoA delta isomerase 1, mitochondrial

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 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.

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.

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

P42126

UPID:

ECI1_HUMAN

Alternative names:

3,2-trans-enoyl-CoA isomerase; Delta(3),Delta(2)-enoyl-CoA isomerase; Dodecenoyl-CoA isomerase

Alternative UPACC:

P42126; A8K512; Q13290; Q7Z2L6; Q7Z2L7; Q9BUB8; Q9BW05; Q9UDG6

Background:

Enoyl-CoA delta isomerase 1, mitochondrial, also known as 3,2-trans-enoyl-CoA isomerase, plays a crucial role in lipid metabolism by isomerizing both 3-cis and 3-trans double bonds into the 2-trans form across various enoyl-CoA species. This enzyme's activity is pivotal in the beta-oxidation pathway of fatty acids within mitochondria, facilitating the breakdown and subsequent energy release from fatty acids.

Therapeutic significance:

Understanding the role of Enoyl-CoA delta isomerase 1 could open doors to potential therapeutic strategies. Its involvement in the fundamental process of fatty acid metabolism positions it as a potential target for disorders related to lipid storage and energy production.