Focused On-demand Library for Ras-related protein Rab-39B

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.


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


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


We employ our advanced, specialised process to create targeted libraries.


 

Fig. 1. The screening workflow of Receptor.AI

Our methodology employs molecular simulations to explore a wide array of proteins, capturing their dynamic states both individually and within complexes. Through ensemble virtual screening, we address conformational mobility, uncovering binding sites within functional regions and remote allosteric locations. This thorough exploration ensures no potential mechanism of action is overlooked, aiming to discover novel therapeutic targets and lead compounds across an extensive 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
Receptor.AI
 
UPACC
Q96DA2

UPID:
RB39B_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
Q96DA2; Q5JT79; Q8NEX3

BACKGROUND:
The Ras-related protein Rab-39B is integral to the regulation of autophagy and membrane trafficking within cells. It cycles between active and inactive states, recruiting downstream effectors for vesicle formation and fusion. Its role extends to the selective exit of GRIA2 from the endoplasmic reticulum and the regulation of synaptic transmission, highlighting its importance in neuronal function.

THERAPEUTIC SIGNIFICANCE:
Variants affecting Rab-39B are linked to Intellectual developmental disorder, X-linked 72, presenting with intellectual disability and possible autism and seizures. Additionally, its involvement in Waisman syndrome suggests a connection to early-onset Parkinson disease. The exploration of Rab-39B's functions offers promising avenues for the development of treatments targeting these complex conditions.

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