Focused On-demand Library for Centromere protein R

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.

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 utilise our cutting-edge, exclusive workflow to develop focused libraries.

Fig. 1. The sreening workflow of Receptor.AI

Our methodology leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide spectrum of biological functions.

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

Q13352

UPID:

CENPR_HUMAN

Alternative names:

Beta-3-endonexin; Integrin beta-3-binding protein; Nuclear receptor-interacting factor 3

Alternative UPACC:

Q13352; B2R7D8; Q13353; Q5RJ42; Q5RJ44; Q5RJ45; Q7KYX2; Q96CD5; Q9UKB6

Background:

Centromere protein R, also known as Beta-3-endonexin, Integrin beta-3-binding protein, and Nuclear receptor-interacting factor 3, plays a pivotal role in transcription regulation, acting as both a coactivator and corepressor. It is specifically involved in the coactivation of nuclear receptors for retinoid X and thyroid hormone, while also serving as a coactivator for estrogen receptor alpha. Additionally, it functions as a transcriptional corepressor through its interaction with NFKB1 and acts as an inhibitor of cyclin A-associated kinase. Its role extends to apoptosis induction in breast cancer cells and participation in the assembly of kinetochore proteins, mitotic progression, and chromosome segregation.

Therapeutic significance:

Understanding the role of Centromere protein R could open doors to potential therapeutic strategies.