Focused On-demand Library for 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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 effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q15125

UPID:

EBP_HUMAN

Alternative names:

Cholestenol Delta-isomerase; Delta(8)-Delta(7) sterol isomerase; Emopamil-binding protein

Alternative UPACC:

Q15125; Q6FGL3; Q6IBI9

Background:

3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase, also known as Cholestenol Delta-isomerase, plays a crucial role in cholesterol biosynthesis by catalyzing the conversion of Delta(8)-sterols to their corresponding Delta(7)-isomers. This enzyme's activity is pivotal in maintaining the proper balance of sterols within the body.

Therapeutic significance:

The enzyme's dysfunction is linked to Chondrodysplasia punctata 2, X-linked dominant (CDPX2) and MEND syndrome, both of which involve skeletal abnormalities, cataracts, and dermatologic issues. Targeting the enzyme's pathway could offer novel therapeutic approaches for these genetic disorders.