Focused On-demand Library for Aldo-keto reductase family 1 member D1

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.

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 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 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

P51857

UPID:

AK1D1_HUMAN

Alternative names:

3-oxo-5-beta-steroid 4-dehydrogenase; Delta(4)-3-ketosteroid 5-beta-reductase; Delta(4)-3-oxosteroid 5-beta-reductase

Alternative UPACC:

P51857; A1L4P6; A8K060; B4DPN3; B4DPN8

Background:

Aldo-keto reductase family 1 member D1, also known as 3-oxo-5-beta-steroid 4-dehydrogenase, plays a pivotal role in the reduction of the C4-C5 double bond of bile acid intermediates and steroid hormones. This enzyme ensures the conversion of these compounds into a form with an A/B cis-ring junction, essential for bile acid biosynthesis and steroid metabolism.

Therapeutic significance:

The enzyme's dysfunction is linked to Congenital bile acid synthesis defect 2, a severe liver condition marked by jaundice, intrahepatic cholestasis, and hepatic failure. Understanding the role of Aldo-keto reductase family 1 member D1 could open doors to potential therapeutic strategies for this and related disorders.