Focused On-demand Library for Proton-activated chloride channel

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 use our state-of-the-art dedicated workflow for designing focused 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.

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

Q9H813

UPID:

PACC1_HUMAN

Alternative names:

Acid-sensitive outwardly-rectifying anion channel; Proton-activated outwardly rectifying anion channel; Transmembrane protein 206

Alternative UPACC:

Q9H813; B7Z4D6; Q6IA87; Q9NV85

Background:

The Proton-activated chloride channel, known alternatively as Acid-sensitive outwardly-rectifying anion channel, Proton-activated outwardly rectifying anion channel, and Transmembrane protein 206, plays a pivotal role in cellular processes. It mediates the import of chloride ions in response to extracellular acidic pH, a mechanism critical for maintaining cellular ion balance and pH homeostasis.

Therapeutic significance:

Understanding the role of the Proton-activated chloride channel could open doors to potential therapeutic strategies. Its involvement in acidosis-induced cell death by mediating chloride influx and subsequent cell swelling highlights its potential as a target in conditions characterized by abnormal pH levels.