Focused On-demand Library for Potassium-transporting ATPase alpha chain 2

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

We employ our advanced, specialised process to create targeted libraries.

Fig. 1. The sreening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.

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

P54707

UPID:

AT12A_HUMAN

Alternative names:

HK alpha 2; Non-gastric H(+)/K(+) ATPase subunit alpha; Non-gastric Na(+)/K(+) ATPase subunit alpha; Proton pump; Sodium pump

Alternative UPACC:

P54707; Q13816; Q13817; Q16734; Q5W035; Q8N5U2

Background:

Potassium-transporting ATPase alpha chain 2, also known as HK alpha 2, plays a crucial role in maintaining electrolyte homeostasis. It functions as the catalytic subunit of H(+)/K(+) and/or Na(+)/K(+) ATPase pumps, facilitating the exchange of K(+) for Na(+) and/or H(+) ions across epithelial cell membranes. This protein is pivotal in K(+) ion absorption in the kidney and colon, and in airway epithelium, it regulates mucus viscosity and clearance through acidification.

Therapeutic significance:

Understanding the role of Potassium-transporting ATPase alpha chain 2 could open doors to potential therapeutic strategies.