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

Details

Focused On-demand Libraries - Receptor.AI 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.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by 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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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
Receptor.AI
 
UPACC
P62491

UPID:
RB11A_HUMAN

ALTERNATIVE NAMES:
YL8

ALTERNATIVE UPACC:
P62491; B2R4B6; B4DT13; P24410; Q5TZN9; Q9JLX1

BACKGROUND:
The small GTPase RAB11A, known alternatively as YL8, is a key regulator of membrane trafficking within cells. It facilitates the cycling between GDP-bound and GTP-bound states, enabling the recruitment of effectors for vesicle formation and membrane fusion. RAB11A's functions extend to regulating membrane delivery during cytokinesis, participating in epithelial cell polarization, and aiding in the recycling of the CFTR and Transferrin in cells. Its role in the sorting and transport of proteins like CDH1 and NPC1L1 underscores its importance in maintaining cellular integrity and function.

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

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