Focused On-demand Library for Serine/threonine-protein kinase 17A

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

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

Q9UEE5

UPID:

ST17A_HUMAN

Alternative names:

DAP kinase-related apoptosis-inducing protein kinase 1

Alternative UPACC:

Q9UEE5; A4D1V6; Q8IVC8

Background:

Serine/threonine-protein kinase 17A, also known as DAP kinase-related apoptosis-inducing protein kinase 1, plays a pivotal role in cellular processes. It acts as a positive regulator of apoptosis and regulates cellular reactive oxygen species, highlighting its critical function in maintaining cellular homeostasis and response to stress.

Therapeutic significance:

Understanding the role of Serine/threonine-protein kinase 17A could open doors to potential therapeutic strategies. Its involvement in apoptosis and reactive oxygen species regulation presents it as a key target for drug discovery efforts aimed at diseases where these processes are dysregulated.