Focused On-demand Library for Integrin beta-8

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 employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

P26012

UPID:

ITB8_HUMAN

Alternative names:

Alternative UPACC:

P26012; A4D133; B4DHD4

Background:

Integrin beta-8, encoded by the gene with accession number P26012, plays a pivotal role in cellular processes by acting as a receptor for fibronectin. It specifically recognizes the R-G-D sequence in its ligands, facilitating crucial interactions within the cellular matrix. This protein is part of the integrin alpha-V:beta-8 (ITGAV:ITGB8) complex, which is essential for various biological functions, including the regulation of transforming growth factor beta-1 (TGF-beta-1), a key factor in immune response modulation and tissue regeneration. Its involvement in vasculogenesis underscores its importance in vascular development and repair.

Therapeutic significance:

Understanding the role of Integrin beta-8 could open doors to potential therapeutic strategies. Its critical function in mediating the release and activation of TGF-beta-1 on the surface of regulatory T-cells highlights its potential as a target in modulating immune responses and in the treatment of diseases where TGF-beta-1 plays a key role.