Focused On-demand Library for Caspase recruitment domain-containing protein 14

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.

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 features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

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

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q9BXL6

UPID:

CAR14_HUMAN

Alternative names:

CARD-containing MAGUK protein 2

Alternative UPACC:

Q9BXL6; B8QQJ3; Q9BVB5

Background:

Caspase recruitment domain-containing protein 14, also known as CARD-containing MAGUK protein 2, plays a pivotal role in inflammatory responses. It acts as a scaffolding protein, activating NF-kappa-B and p38/JNK MAP kinase signaling pathways through a complex with BCL10 and MALT1. This activation is crucial for inflammatory gene expression and cell survival against apoptosis.

Therapeutic significance:

The protein's involvement in Psoriasis 2 and Pityriasis rubra pilaris, diseases characterized by abnormal skin proliferation and inflammation, highlights its potential as a therapeutic target. Understanding the role of Caspase recruitment domain-containing protein 14 could open doors to novel treatments for these skin conditions.