Focused On-demand Library for 14-3-3 protein sigma

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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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

Fig. 1. The sreening workflow of Receptor.AI

Our strategy employs molecular simulations to explore an extensive range of proteins, capturing their dynamics both individually and within complexes with other proteins. Through ensemble virtual screening, we address proteins' conformational mobility, uncovering key binding sites at both functional regions and remote allosteric locations. This comprehensive investigation ensures a thorough assessment of all potential mechanisms of action, with the goal of discovering innovative therapeutic targets and lead molecules across across diverse biological functions.

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

P31947

UPID:

1433S_HUMAN

Alternative names:

Epithelial cell marker protein 1; Stratifin

Alternative UPACC:

P31947; Q6FH30; Q6FH51; Q96DH0

Background:

The 14-3-3 protein sigma, also known as Epithelial cell marker protein 1 and Stratifin, plays a pivotal role in cellular signaling. It acts as an adapter protein, modulating the activity of numerous partners through recognition of phosphoserine or phosphothreonine motifs. This protein is crucial in regulating a wide array of signaling pathways, including the Akt/mTOR pathway when bound to KRT17, which influences protein synthesis and epithelial cell growth. Additionally, it has a role in the regulation of MDM2 autoubiquitination and degradation, thereby activating p53/TP53.

Therapeutic significance:

Understanding the role of 14-3-3 protein sigma could open doors to potential therapeutic strategies.