Focused On-demand Library for Arylsulfatase K

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.

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

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 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

Q6UWY0

UPID:

ARSK_HUMAN

Alternative names:

Glucuronate-2-sulfatase; Telethon sulfatase

Alternative UPACC:

Q6UWY0; A2BDE3; B4E1I4; Q3ZCW3; Q8N3Q8

Background:

Arylsulfatase K, also known as Glucuronate-2-sulfatase and Telethon sulfatase, plays a crucial role in the degradation of glycosaminoglycans. It specifically catalyzes the hydrolysis of pseudosubstrates and the 2-sulfate groups of chondroitin sulfate, heparin, and heparitin sulfate, showcasing selectivity for 2-sulfoglucuronate.

Therapeutic significance:

Arylsulfatase K's dysfunction is linked to Mucopolysaccharidosis 10, a lysosomal storage disease marked by skeletal, cardiac, and ophthalmologic abnormalities. Understanding its role could lead to novel therapeutic strategies for this and potentially other glycosaminoglycan-related disorders.