Focused On-demand Library for WW domain-containing oxidoreductase

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.

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 our partner 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 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.

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

Q9NZC7

UPID:

WWOX_HUMAN

Alternative names:

Fragile site FRA16D oxidoreductase; Short chain dehydrogenase/reductase family 41C member 1

Alternative UPACC:

Q9NZC7; A8K323; Q5MYT5; Q96KM3; Q96RF2; Q9BTT8; Q9NPC9; Q9NRF4; Q9NRF5; Q9NRF6; Q9NRK1; Q9NZC5

Background:

The WW domain-containing oxidoreductase, also known as Fragile site FRA16D oxidoreductase and Short chain dehydrogenase/reductase family 41C member 1, is a putative oxidoreductase. It acts as a tumor suppressor, playing a pivotal role in apoptosis and is essential for normal bone development. This protein is involved in controlling genotoxic stress-induced cell death, functions in TGFB1 signaling, and TGFB1-mediated cell death, and inhibits Wnt signaling by sequestering DVL2 in the cytoplasm.

Therapeutic significance:

WW domain-containing oxidoreductase is linked to several diseases, including Esophageal cancer, Spinocerebellar ataxia, autosomal recessive, 12, and Developmental and epileptic encephalopathy 28. Its role in apoptosis and tumor suppression makes it a target for therapeutic strategies aimed at these conditions.