Focused On-demand Library for SAM and SH3 domain-containing protein 1

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.


Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by Reaxense.


The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


We employ our advanced, specialised process to create targeted 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.


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
O94885

UPID:
SASH1_HUMAN

ALTERNATIVE NAMES:
Proline-glutamate repeat-containing protein

ALTERNATIVE UPACC:
O94885; Q5TGN5; Q8TAI0; Q9H7R7

BACKGROUND:
SAM and SH3 domain-containing protein 1, identified by its alternative name Proline-glutamate repeat-containing protein, is a key regulator of NF-kappa-B signaling downstream of TLR4 activation. It orchestrates the assembly of a molecular complex essential for NF-kappa-B activation and is implicated in the regulation of cell mobility, including LPS-induced endothelial cell migration and melanocyte migration, which influences skin pigmentation.

THERAPEUTIC SIGNIFICANCE:
The involvement of SAM and SH3 domain-containing protein 1 in diseases such as dyschromatosis universalis hereditaria 1 and a complex genodermatosis characterized by skin lesions and a predisposition to squamous cell carcinoma underscores its potential as a target for therapeutic development. Its critical role in signaling pathways and cell migration processes offers avenues for the treatment of pigmentary genodermatoses and associated abnormalities.

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