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

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

We utilise our cutting-edge, exclusive workflow to develop focused 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

P62491

UPID:

RB11A_HUMAN

Alternative names:

YL8

Alternative UPACC:

P62491; B2R4B6; B4DT13; P24410; Q5TZN9; Q9JLX1

Background:

Ras-related protein Rab-11A, also known as YL8, plays a pivotal role in intracellular membrane trafficking. It regulates the transition between the inactive GDP-bound form and the active GTP-bound form, orchestrating vesicle formation, movement, tethering, and fusion. Rab-11A is instrumental in endocytic recycling, cytokinesis, epithelial cell polarization, and lumenogenesis. It is involved in the transport and sorting of various proteins, including CFTR, NPC1L1, and CDH1, to the plasma membrane, highlighting its critical role in cellular processes.

Therapeutic significance:

Understanding the role of Ras-related protein Rab-11A could open doors to potential therapeutic strategies.