Focused On-demand Library for Serine/threonine-protein kinase STK11

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q15831

UPID:

STK11_HUMAN

Alternative names:

Liver kinase B1; Renal carcinoma antigen NY-REN-19

Alternative UPACC:

Q15831; B2RBX7; E7EW76

Background:

Serine/threonine-protein kinase STK11, also known as Liver kinase B1, plays a pivotal role in regulating cell metabolism, apoptosis, and DNA damage response. It activates AMPK family members, influencing cell growth, glucose homeostasis, and autophagy. STK11 is crucial for cellular polarity and neuron polarization, and it interacts with p53 to participate in DNA damage response and apoptosis.

Therapeutic significance:

STK11's involvement in Peutz-Jeghers syndrome and its potential role in testicular germ cell tumor pathogenesis highlight its therapeutic significance. Understanding STK11's mechanisms could lead to targeted treatments for these conditions, emphasizing the importance of research into its functions and regulatory pathways.