Focused On-demand Library for Ras-related protein Rab-4B

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 Reaxense.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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
P61018

UPID:
RAB4B_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
P61018; P22750; Q7Z514; Q9HBR6

BACKGROUND:
The Ras-related protein Rab-4B operates as a master regulator in the cellular machinery, transitioning between an active and inactive state to control protein transport and vesicular trafficking. This protein's role is essential for maintaining cellular homeostasis and facilitating the precise delivery of proteins within the cell. Its regulatory function in platelet alpha-granule release further emphasizes its importance in blood clotting and immune responses.

THERAPEUTIC SIGNIFICANCE:
The exploration of Ras-related protein Rab-4B's functions presents a promising avenue for drug discovery. By elucidating its mechanisms in protein transport and platelet regulation, novel therapeutic approaches could be developed to address a range of conditions associated with cellular transport anomalies and platelet dysfunctions.

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