Focused On-demand Library for Metalloreductase STEAP1

Focused On-demand Libraries - Receptor.AI 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.


Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by Reaxense.


The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.


We employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.


Our library is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

PARTNER
Receptor.AI
 
UPACC
Q9UHE8

UPID:
STEA1_HUMAN

ALTERNATIVE NAMES:
Six-transmembrane epithelial antigen of prostate 1

ALTERNATIVE UPACC:
Q9UHE8; A4D1E0; O95034

BACKGROUND:
The protein Metalloreductase STEAP1, alternatively known as Six-transmembrane epithelial antigen of prostate 1, is integral to iron and copper metabolism. By reducing Fe(3+) to Fe(2+) and Cu(2+) to Cu(1+), it supports essential biological functions, including electron transport and antioxidant defense, using NAD(+) as an acceptor.

THERAPEUTIC SIGNIFICANCE:
Exploring the functionalities of Metalloreductase STEAP1 opens avenues for innovative therapeutic interventions. Its pivotal role in metal ion reduction and antioxidant mechanisms positions it as a promising target for drug discovery, aiming to restore or enhance cellular redox equilibrium.

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