Focused On-demand Library for Caspase recruitment domain-containing protein 11

Focused On-demand Libraries - Reaxense 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. 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 protein-protein interfaces.

Fig. 1. The sreening workflow of Receptor.AI

This process entails comprehensive molecular simulations of the target protein, individually and in complex with essential partner proteins, along with ensemble virtual screening that focuses on conformational mobility in both its free and complex states. Potential binding pockets are considered at the protein-protein interaction interface and in remote allosteric locations to address every conceivable mechanism of action.

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

Q9BXL7

UPID:

CAR11_HUMAN

Alternative names:

CARD-containing MAGUK protein 1

Alternative UPACC:

Q9BXL7; A4D1Z7; Q2NKN7; Q548H3

Background:

Caspase recruitment domain-containing protein 11 (CARD11) serves as a pivotal adapter protein, orchestrating the adaptive immune response. It activates NF-kappa-B downstream of T-cell and B-cell receptor engagement, playing a crucial role in immune cell signaling. CARD11's interaction with other proteins like BCL10 and MALT1 triggers a cascade that leads to the activation of key immune pathways.

Therapeutic significance:

CARD11's dysfunction is linked to several immune-related diseases, including B-cell expansion with NFKB and T-cell anergy, Immunodeficiency 11A, and Immunodeficiency 11B with atopic dermatitis. These conditions highlight CARD11's essential role in immune regulation and underscore its potential as a target for therapeutic intervention in immune dysfunction disorders.