Focused On-demand Library for Putative tyrosine-protein phosphatase auxilin

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.

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

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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

O75061

UPID:

AUXI_HUMAN

Alternative names:

DnaJ homolog subfamily C member 6

Alternative UPACC:

O75061; B7Z3V8; D3DQ65; D3DQ66; Q32M66; Q4G0K1; Q5T614; Q5T615

Background:

The Putative tyrosine-protein phosphatase auxilin, also known as DnaJ homolog subfamily C member 6, plays a pivotal role in neuronal clathrin-mediated endocytosis. It recruits HSPA8/HSC70 to clathrin-coated vesicles, facilitating the uncoating process essential for synaptic function.

Therapeutic significance:

Linked to juvenile and early-onset forms of Parkinson disease, understanding the function of this protein could pave the way for novel therapeutic approaches targeting neurodegenerative disorders.