Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.


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.


We utilise our cutting-edge, exclusive workflow to develop 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.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.


PARTNER
Receptor.AI
 
UPACC
O75925

UPID:
PIAS1_HUMAN

ALTERNATIVE NAMES:
DEAD/H box-binding protein 1; E3 SUMO-protein transferase PIAS1; Gu-binding protein; Protein inhibitor of activated STAT protein 1; RNA helicase II-binding protein

ALTERNATIVE UPACC:
O75925; B2RB67; B3KSY9; C5J4B4; Q147X4; Q99751; Q9UN02

BACKGROUND:
The protein E3 SUMO-protein ligase PIAS1, with alternative names such as DEAD/H box-binding protein 1 and Protein inhibitor of activated STAT protein 1, plays a crucial role in transcriptional coregulation across various pathways. It sumoylates PML and MTA1, influencing their degradation and function. PIAS1 also restricts Epstein-Barr virus replication by inhibiting transcription factors for lytic gene expression, showcasing its dynamic role in both cellular regulation and microbial infection response.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of E3 SUMO-protein ligase PIAS1 could open doors to potential therapeutic strategies.

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