AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Transforming growth factor beta-1 proprotein

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

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

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.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

 Fig. 1. The sreening 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

Reaxense

upacc

P01137

UPID:

TGFB1_HUMAN

Alternative names:

-

Alternative UPACC:

P01137; A8K792; Q9UCG4

Background:

Transforming growth factor beta-1 proprotein plays a pivotal role in cell growth, differentiation, and immune function. It is a precursor to TGF-beta-1, essential for maintaining the protein in a latent state within the extracellular matrix. Its activation is finely regulated through interactions with various molecules, ensuring localized action.

Therapeutic significance:

Linked to Camurati-Engelmann disease and inflammatory bowel disease with immunodeficiency and encephalopathy, understanding the role of Transforming growth factor beta-1 proprotein could open doors to potential therapeutic strategies. Its involvement in bone remodeling and immune response modulation highlights its therapeutic potential.

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