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

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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

Our high-tech, dedicated method is applied to construct targeted 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 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

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.