Focused On-demand Library for Alpha/beta hydrolase domain-containing protein 17C

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

We use our state-of-the-art dedicated workflow for designing 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.

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

Q6PCB6

UPID:

AB17C_HUMAN

Alternative names:

Alternative UPACC:

Q6PCB6; Q1RMD6; Q9NPM1

Background:

Alpha/beta hydrolase domain-containing protein 17C, identified by the accession number Q6PCB6, plays a crucial role in cellular processes through its ability to hydrolyze fatty acids from S-acylated cysteine residues in proteins. Its depalmitoylating activity towards NRAS and DLG4/PSD95 highlights its significance in modulating protein interactions and signaling pathways.

Therapeutic significance:

Understanding the role of Alpha/beta hydrolase domain-containing protein 17C could open doors to potential therapeutic strategies. Its involvement in critical signaling pathways offers a promising avenue for the development of interventions targeting diseases where these pathways are dysregulated.