Focused On-demand Library for Enoyl-CoA delta isomerase 2

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.

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

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

O75521

UPID:

ECI2_HUMAN

Alternative names:

DRS-1; Delta(3),delta(2)-enoyl-CoA isomerase; Diazepam-binding inhibitor-related protein 1; Dodecenoyl-CoA isomerase; Hepatocellular carcinoma-associated antigen 88; Peroxisomal 3,2-trans-enoyl-CoA isomerase; Renal carcinoma antigen NY-REN-1

Alternative UPACC:

O75521; Q5JYK5; Q5JYK7; Q7L124; Q8N0X0; Q9BUE9; Q9H0T9; Q9NQH1; Q9NYH7; Q9UN55

Background:

Enoyl-CoA delta isomerase 2, known by alternative names such as DRS-1, Delta(3),delta(2)-enoyl-CoA isomerase, and Peroxisomal 3,2-trans-enoyl-CoA isomerase, plays a crucial role in lipid metabolism. It isomerizes both 3-cis and 3-trans double bonds into the 2-trans form in various enoyl-CoA species, with a preference for 3-trans substrates. This enzyme's activity is pivotal in the beta-oxidation of unsaturated fatty acids.

Therapeutic significance:

Understanding the role of Enoyl-CoA delta isomerase 2 could open doors to potential therapeutic strategies. Its involvement in lipid metabolism suggests its potential impact on disorders related to lipid processing and storage.