Focused On-demand Library for Metalloreductase STEAP2

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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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.

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

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q8NFT2

UPID:

STEA2_HUMAN

Alternative names:

Prostate cancer-associated protein 1; Protein up-regulated in metastatic prostate cancer; Six-transmembrane epithelial antigen of prostate 2; SixTransMembrane protein of prostate 1

Alternative UPACC:

Q8NFT2; A4D1F1; G5E9C6; Q6UXN6; Q6YPB1; Q8IUE7

Background:

Metalloreductase STEAP2, also known as Prostate cancer-associated protein 1 and Protein up-regulated in metastatic prostate cancer, plays a crucial role in cellular redox processes. It is capable of reducing Fe(3+) to Fe(2+) and Cu(2+) to Cu(1+), utilizing NAD(+) as an acceptor. This activity is essential for maintaining metal ion homeostasis and facilitating metal ion absorption and transport.

Therapeutic significance:

Understanding the role of Metalloreductase STEAP2 could open doors to potential therapeutic strategies. Its involvement in metal ion homeostasis and transport highlights its potential as a target for developing treatments for diseases related to metal ion dysregulation.