Focused On-demand Library for Dermatan-sulfate epimerase

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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 top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

Q9UL01

UPID:

DSE_HUMAN

Alternative names:

Chondroitin-glucuronate 5-epimerase; Squamous cell carcinoma antigen recognized by T-cells 2

Alternative UPACC:

Q9UL01; Q5R3K6

Background:

Dermatan-sulfate epimerase, also known as Chondroitin-glucuronate 5-epimerase and recognized by T-cells as Squamous cell carcinoma antigen 2, plays a pivotal role in converting D-glucuronic acid to L-iduronic acid. This enzymatic activity is crucial for the biosynthesis of dermatan sulfate, a type of glycosaminoglycan/mucopolysaccharide essential for various biological processes.

Therapeutic significance:

The protein's malfunction is linked to Ehlers-Danlos syndrome, musculocontractural type 2, characterized by joint dislocations, skin fragility, and multisystem complications. Understanding Dermatan-sulfate epimerase's role could unveil new therapeutic strategies for this and potentially other related disorders.