Focused On-demand Library for Inward rectifier potassium channel 13

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.

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 high-tech, dedicated method is applied to construct targeted libraries.

Fig. 1. The sreening workflow of Receptor.AI

Our strategy employs molecular simulations to explore an extensive range of proteins, capturing their dynamics both individually and within complexes with other proteins. Through ensemble virtual screening, we address proteins' conformational mobility, uncovering key binding sites at both functional regions and remote allosteric locations. This comprehensive investigation ensures a thorough assessment of all potential mechanisms of action, with the goal of discovering innovative therapeutic targets and lead molecules across across diverse biological functions.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

O60928

UPID:

KCJ13_HUMAN

Alternative names:

Inward rectifier K(+) channel Kir7.1; Potassium channel, inwardly rectifying subfamily J member 13

Alternative UPACC:

O60928; A0PGH1; O76023; Q53SA1; Q8N3Y4

Background:

Inward rectifier potassium channel 13 (KCNJ13), also known as Kir7.1, plays a crucial role in maintaining the potassium ion balance across the cell membrane. Characterized by its unique ability to facilitate potassium flow into the cell, KCNJ13's activity is finely tuned by external potassium levels and is less sensitive to blockage by external barium and cesium.

Therapeutic significance:

KCNJ13's mutation is linked to Snowflake vitreoretinal degeneration and Leber congenital amaurosis 16, both severe eye disorders. Understanding the role of KCNJ13 could open doors to potential therapeutic strategies for these debilitating conditions.