Focused On-demand Library for Aldo-keto reductase family 1 member C3

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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 distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

P42330

UPID:

AK1C3_HUMAN

Alternative names:

17-beta-hydroxysteroid dehydrogenase type 5; 3-alpha-HSD type II, brain; 3-alpha-hydroxysteroid dehydrogenase type 2; Chlordecone reductase homolog HAKRb; Dihydrodiol dehydrogenase 3; Dihydrodiol dehydrogenase type I; HA1753; Prostaglandin F synthase; Testosterone 17-beta-dehydrogenase 5

Alternative UPACC:

P42330; A8K2V0; B4DL37; Q5T2L1; Q96DJ1; Q96KI8; Q99530; Q9UCX1; Q9UII3; Q9UKL9

Background:

Aldo-keto reductase family 1 member C3, known by names such as 17-beta-hydroxysteroid dehydrogenase type 5 and Prostaglandin F synthase, plays a pivotal role in steroid metabolism. It catalyzes the reduction of ketosteroids to hydroxysteroids, influencing the levels of androgens, estrogens, and progesterone. This enzyme exhibits a preference for acting as a 17-ketosteroid reductase, crucially impacting the conversion of delta4-androstenedione to testosterone.

Therapeutic significance:

Understanding the role of Aldo-keto reductase family 1 member C3 could open doors to potential therapeutic strategies. Its involvement in the metabolism of key hormones suggests its potential as a target in treating hormone-related disorders.