Focused On-demand Library for Metalloreductase STEAP1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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

Q9UHE8

UPID:

STEA1_HUMAN

Alternative names:

Six-transmembrane epithelial antigen of prostate 1

Alternative UPACC:

Q9UHE8; A4D1E0; O95034

Background:

Metalloreductase STEAP1, also known as Six-transmembrane epithelial antigen of prostate 1, plays a crucial role in cellular redox processes. It uniquely reduces Fe(3+) to Fe(2+) and Cu(2+) to Cu(1+), utilizing NAD(+) as an acceptor. This activity is vital for maintaining metal ion homeostasis and supporting cellular antioxidant defenses.

Therapeutic significance:

Understanding the role of Metalloreductase STEAP1 could open doors to potential therapeutic strategies. Its unique metalloreductase activity highlights its importance in cellular processes and suggests a potential target for modulating redox balance in diseases.