Focused On-demand Library for Dehydrogenase/reductase SDR family member 6

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

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.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

Q9BUT1

UPID:

DHRS6_HUMAN

Alternative names:

(R)-beta-hydroxybutyrate dehydrogenase; 3-hydroxybutyrate dehydrogenase type 2; 4-oxo-L-proline reductase; Oxidoreductase UCPA; Short chain dehydrogenase/reductase family 15C member 1

Alternative UPACC:

Q9BUT1; A8K295; B4DUF6; Q503A0; Q6IA46; Q6UWD3; Q9H8S8; Q9NRX8

Background:

Dehydrogenase/reductase SDR family member 6, known by alternative names such as (R)-beta-hydroxybutyrate dehydrogenase and 4-oxo-L-proline reductase, plays a crucial role in cellular processes. It functions as an NAD(H)-dependent dehydrogenase/reductase, preferring cyclic substrates. This protein is pivotal in the stereoselective conversion of 4-oxo-L-proline to cis-4-hydroxy-L-proline, a potential detoxification pathway for ketoprolines. Additionally, it facilitates the formation of 2,5-dihydroxybenzoate, a siderophore essential for iron transport and homeostasis, thereby protecting cells from oxidative stress.

Therapeutic significance:

Understanding the role of Dehydrogenase/reductase SDR family member 6 could open doors to potential therapeutic strategies.