Focused On-demand Library for Hexosaminidase D

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.

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 utilise our cutting-edge, exclusive workflow to develop focused 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.

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

Q8WVB3

UPID:

HEXD_HUMAN

Alternative names:

Beta-N-acetylhexosaminidase; Beta-hexosaminidase D; Hexosaminidase domain-containing protein; N-acetyl-beta-galactosaminidase

Alternative UPACC:

Q8WVB3; B7UUP6; Q8IYN4; Q8TE81

Background:

Hexosaminidase D, also known as Beta-N-acetylhexosaminidase, plays a crucial role in cellular processes by cleaving monosaccharides N-acetylglucosamine (GlcNAc) and N-acetylgalactosamine (GalNAc) from cellular substrates. It exhibits a preference for galactosaminide over glucosaminide substrates, highlighting its specificity in biochemical pathways.

Therapeutic significance:

Understanding the role of Hexosaminidase D could open doors to potential therapeutic strategies. Its enzymatic activity in cleaving specific monosaccharides suggests its involvement in crucial cellular functions, making it a target for therapeutic intervention in diseases where these processes are dysregulated.