Focused On-demand Library for TGF-beta receptor type-1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

Reaxense

upacc

P36897

UPID:

TGFR1_HUMAN

Alternative names:

Activin A receptor type II-like protein kinase of 53kD; Activin receptor-like kinase 5; Serine/threonine-protein kinase receptor R4; TGF-beta type I receptor; Transforming growth factor-beta receptor type I

Alternative UPACC:

P36897; Q6IR47; Q706C0; Q706C1

Background:

TGF-beta receptor type-1, also known as Activin receptor-like kinase 5, plays a pivotal role in cellular processes by mediating TGF-beta cytokines TGFB1, TGFB2, and TGFB3 signals. This transmembrane serine/threonine kinase, in concert with TGFBR2, regulates cell cycle, wound healing, immunosuppression, and more through both canonical SMAD-dependent and non-canonical signaling pathways.

Therapeutic significance:

Linked to Loeys-Dietz syndrome 1 and Multiple self-healing squamous epithelioma, TGF-beta receptor type-1's involvement in these diseases underscores its potential as a therapeutic target. Understanding its role could lead to novel treatments for these and related conditions.