Focused On-demand Library for Chondroitin sulfate synthase 1

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.

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.

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 employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

Q86X52

UPID:

CHSS1_HUMAN

Alternative names:

Chondroitin glucuronyltransferase 1; Chondroitin synthase 1; Glucuronosyl-N-acetylgalactosaminyl-proteoglycan 4-beta-N-acetylgalactosaminyltransferase 1; N-acetylgalactosaminyl-proteoglycan 3-beta-glucuronosyltransferase 1; N-acetylgalactosaminyltransferase 1

Alternative UPACC:

Q86X52; Q6UX38; Q7LFU5; Q9Y2J5

Background:

Chondroitin sulfate synthase 1, also known as Chondroitin glucuronyltransferase 1 and several other names, plays a crucial role in the biosynthesis of chondroitin sulfate. This enzyme exhibits both beta-1,3-glucuronic acid and beta-1,4-N-acetylgalactosamine transferase activity, essential for the elongation of the chondroitin polymer. Its activity is pivotal in the formation of proteoglycans, major components of the extracellular matrix, influencing tissue structure and function.

Therapeutic significance:

The enzyme's involvement in Temtamy preaxial brachydactyly syndrome, characterized by congenital anomalies and digital anomalies, underscores its clinical relevance. Understanding the enzyme's role in this syndrome and its broader impact on osteogenesis and NOTCH signaling pathways could lead to novel therapeutic strategies for managing skeletal disorders and potentially other related conditions.