Focused On-demand Library for STE20-related kinase adapter protein alpha

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

Fig. 1. The sreening workflow of Receptor.AI

Our methodology employs molecular simulations to explore a wide array of proteins, capturing their dynamic states both individually and within complexes. Through ensemble virtual screening, we address conformational mobility, uncovering binding sites within functional regions and remote allosteric locations. This thorough exploration ensures no potential mechanism of action is overlooked, aiming to discover novel therapeutic targets and lead compounds across an extensive spectrum of biological functions.

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

Q7RTN6

UPID:

STRAA_HUMAN

Alternative names:

STE20-related adapter protein; Serologically defined breast cancer antigen NY-BR-96

Alternative UPACC:

Q7RTN6; B4DDE3; B4DW17; J3KTC9; Q5JPI2; Q7Z4K9; Q8NC31; Q8NCF1; Q9H272

Background:

The STE20-related kinase adapter protein alpha, also known as Serologically defined breast cancer antigen NY-BR-96, plays a pivotal role in cellular processes. It functions as a pseudokinase in complex with CAB39/MO25, activating STK11/LKB1 through a unique mechanism of adopting a closed conformation typical of active protein kinases and binding STK11/LKB1 as a pseudosubstrate. This promotes a conformational change in STK11/LKB1 to an active state, crucial for cellular signaling pathways.

Therapeutic significance:

Understanding the role of STE20-related kinase adapter protein alpha could open doors to potential therapeutic strategies.