Focused On-demand Library for Aldo-keto reductase family 1 member C4

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated 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.

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 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

P17516

UPID:

AK1C4_HUMAN

Alternative names:

3-alpha-hydroxysteroid dehydrogenase type I; 3alpha-hydroxysteroid 3-dehydrogenase; Chlordecone reductase; Dihydrodiol dehydrogenase 4; HAKRA

Alternative UPACC:

P17516; Q5T6A3; Q8WW84; Q9NS54

Background:

Aldo-keto reductase family 1 member C4, known as AKR1C4, is a cytosolic enzyme involved in steroid metabolism. It catalyzes the reduction of ketosteroids to hydroxysteroids, playing a crucial role in the metabolism of androgens, estrogens, and progestins. AKR1C4 exhibits specificity for NADH and NADPH-dependent reactions, primarily acting as a 3-alpha-hydroxysteroid dehydrogenase. Its activity influences the conversion of potent androgens to less active forms, impacting steroid hormone balance.

Therapeutic significance:

AKR1C4's involvement in 46,XY sex reversal 8 highlights its potential as a therapeutic target. The disorder, characterized by a 46,XY karyotype but phenotypically female presentation, is linked to AKR1C4 through a splicing mutation. Understanding AKR1C4's role could open doors to potential therapeutic strategies for sex development disorders and hormone-related diseases.