Focused On-demand Library for Ubl carboxyl-terminal hydrolase 18

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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

Q9UMW8

UPID:

UBP18_HUMAN

Alternative names:

43 kDa ISG15-specific protease; ISG15-specific-processing protease; Ubl thioesterase 18

Alternative UPACC:

Q9UMW8; Q53Y90; Q6IAD9; Q9NY71

Background:

Ubl carboxyl-terminal hydrolase 18, also known as a 43 kDa ISG15-specific protease, plays a pivotal role in cellular processes by regulating ISG15-conjugated proteins. It ensures a proper balance of these proteins through its ISG15-specific protease activity, impacting T-cell activation and differentiation, antiviral responses, and inflammatory pathways. Its enzymatic function is crucial for deISGylating nuclear proteins and modulating type I interferon signaling.

Therapeutic significance:

The involvement of Ubl carboxyl-terminal hydrolase 18 in Pseudo-TORCH syndrome 2, a severe multisystem disorder, underscores its clinical importance. Understanding the role of this protein could open doors to potential therapeutic strategies for treating this debilitating condition.