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

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

We employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

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.