Focused On-demand Library for G protein-activated inward rectifier potassium channel 2

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.

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.

Our high-tech, dedicated method is applied to construct targeted libraries for ion channels.

Fig. 1. The sreening workflow of Receptor.AI

This process includes comprehensive molecular simulations of the ion channel in its native membrane environment, depicting its open, closed, and inactivated states, and ensemble virtual screening that accounts for conformational mobility in each state. Tentative binding pockets are investigated inside the pore, at the gating region, and in allosteric sites to cover the full spectrum of possible mechanisms of action.

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

P48051

UPID:

KCNJ6_HUMAN

Alternative names:

BIR1; Inward rectifier K(+) channel Kir3.2; KATP-2; Potassium channel, inwardly rectifying subfamily J member 6

Alternative UPACC:

P48051; Q3MJ74; Q53WW6

Background:

G protein-activated inward rectifier potassium channel 2 (GIRK2), also known as Kir3.2, plays a pivotal role in cellular electrophysiology. By allowing potassium to flow more readily into the cell than out, it helps maintain the cell's resting membrane potential. Its activity is finely tuned by the concentration of extracellular potassium and modulated by internal magnesium, highlighting its sensitivity to cellular and external environments.

Therapeutic significance:

GIRK2's involvement in Keppen-Lubinsky syndrome, a condition marked by severe developmental and physical anomalies, underscores its critical role in human health. This association suggests that targeting GIRK2 could offer a novel approach to treating this rare disease, emphasizing the importance of understanding its function and regulation.