Focused On-demand Library for Transcriptional repressor protein YY1

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 leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide spectrum of biological functions.


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
P25490

UPID:
TYY1_HUMAN

ALTERNATIVE NAMES:
Delta transcription factor; INO80 complex subunit S; NF-E1; Yin and yang 1

ALTERNATIVE UPACC:
P25490; Q14935

BACKGROUND:
The multifunctional Transcriptional repressor protein YY1, known alternatively as Yin and yang 1, is crucial for a broad spectrum of biological processes. It directly regulates gene expression by binding to DNA near transcription start sites, with its function varying from activation to repression based on cellular context. YY1's role extends to DNA repair and development, acting through mechanisms like cofactor recruitment and chromatin remodeling via the INO80 complex.

THERAPEUTIC SIGNIFICANCE:
Linked to Gabriele-de Vries syndrome, characterized by intellectual disability and developmental delays, YY1's genetic variants underscore its clinical importance. Exploring YY1's functions and interactions offers a promising avenue for developing targeted therapies for this and potentially other genetic disorders.

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