Focused On-demand Library for Ras-related protein Rab-11B

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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 top-notch dedicated system is used to design specialised 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

Q15907

UPID:

RB11B_HUMAN

Alternative names:

GTP-binding protein YPT3

Alternative UPACC:

Q15907; A5YM50; B2R7I4; B4DMK0; D6W671; Q2YDT2; Q5U0I1; Q6FHR0; Q6FI42; Q8NI07

Background:

Ras-related protein Rab-11B, also known as GTP-binding protein YPT3, is a pivotal regulator of intracellular membrane trafficking. It orchestrates the formation and fusion of transport vesicles with membranes through cycling between inactive GDP-bound and active GTP-bound forms. Rab-11B's role extends to endocytic recycling, influencing the apical recycling of key transmembrane proteins and regulating secretion processes, including insulin granule exocytosis. It is also essential for melanosome transport in melanocytes and V-ATPase transport under extracellular acidosis.

Therapeutic significance:

Rab-11B's dysfunction is linked to a neurodevelopmental disorder characterized by ataxic gait, absent speech, and reduced cortical white matter. Understanding the role of Ras-related protein Rab-11B could open doors to potential therapeutic strategies for this disorder and possibly other related neurological conditions.