Focused On-demand Library for Gap junction beta-2 protein

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 effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

We employ our advanced, specialised process to create targeted 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

P29033

UPID:

CXB2_HUMAN

Alternative names:

Connexin-26

Alternative UPACC:

P29033; Q508A5; Q508A6; Q5YLL0; Q5YLL1; Q5YLL4; Q6IPV5; Q86U88; Q96AK0; Q9H536; Q9NNY4

Background:

Gap junction beta-2 protein, also known as Connexin-26, plays a pivotal role as a structural component of gap junctions. These junctions are essential for cell-to-cell communication, allowing the transfer of small molecules and ions between adjacent cells. The protein's structure involves the formation of dodecameric channels through the docking of hexameric hemichannels from each cell membrane.

Therapeutic significance:

Connexin-26 is implicated in a variety of diseases, including several forms of non-syndromic sensorineural hearing loss and skin disorders such as Vohwinkel syndrome and Bart-Pumphrey syndrome. Understanding the role of Gap junction beta-2 protein in these conditions could lead to the development of targeted therapies, offering hope for patients suffering from these genetic disorders.