Focused On-demand Library for Vacuolar protein sorting-associated protein 4A

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.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


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.


Our top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening 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
Receptor.AI
 
UPACC
Q9UN37

UPID:
VPS4A_HUMAN

ALTERNATIVE NAMES:
Protein SKD2; VPS4-1

ALTERNATIVE UPACC:
Q9UN37; B2RCB7; Q8TF07; Q9UI03; Q9Y582

BACKGROUND:
VPS4A, known alternatively as Protein SKD2 and VPS4-1, is integral to the endosomal MVB pathway, facilitating the redistribution of ESCRT-III components for MVB sorting. Its functions extend to cytokinesis, exosomal release of proteins, and membrane fission events, including virus budding. VPS4A's role is critical in cellular processes such as chromosome segregation and spindle disassembly during anaphase.

THERAPEUTIC SIGNIFICANCE:
Given its association with CIMDAG syndrome, a condition marked by severe developmental and intellectual challenges, VPS4A represents a promising target for drug discovery. Understanding the role of VPS4A could open doors to potential therapeutic strategies, offering hope for interventions that could significantly impact the lives of those affected by CIMDAG syndrome.

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