Focused On-demand Library for E3 ubiquitin-protein ligase RFWD3

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 carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

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

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

Q6PCD5

UPID:

RFWD3_HUMAN

Alternative names:

RING finger and WD repeat domain-containing protein 3; RING finger protein 201

Alternative UPACC:

Q6PCD5; A8K585; B2RE35; D3DUJ8; Q5XKR3; Q9H9Q3; Q9NVT4

Background:

E3 ubiquitin-protein ligase RFWD3, also known as RING finger and WD repeat domain-containing protein 3, plays a crucial role in DNA repair mechanisms. It is essential for the repair of DNA interstrand cross-links, a critical process in maintaining genomic stability. RFWD3 mediates the ubiquitination of key proteins involved in DNA damage response, including the RPA complex and RAD51, facilitating their removal from damage sites to promote homologous recombination. Additionally, it regulates p53/TP53 stability, a pivotal factor in the G1/S DNA damage checkpoint.

Therapeutic significance:

RFWD3's involvement in Fanconi anemia, complementation group W, underscores its therapeutic significance. This condition, characterized by bone marrow failure and a predisposition to cancer, highlights the protein's potential as a target for therapeutic intervention. Understanding the role of E3 ubiquitin-protein ligase RFWD3 could open doors to potential therapeutic strategies, particularly in enhancing DNA repair mechanisms and improving outcomes for patients with Fanconi anemia.