Focused On-demand Library for 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 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 for ion channels.

Fig. 1. The sreening workflow of Receptor.AI

The method involves in-depth molecular simulations of the ion channel in its native membrane environment, including its open, closed, and inactivated states, along with ensemble virtual screening that focuses on conformational mobility for each state. Tentative binding pockets are identified inside the pore, in the gating area, and at allosteric sites to address every conceivable mechanism of action.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

P63252

UPID:

KCNJ2_HUMAN

Alternative names:

Cardiac inward rectifier potassium channel; Inward rectifier K(+) channel Kir2.1; Potassium channel, inwardly rectifying subfamily J member 2

Alternative UPACC:

P63252; O15110; P48049

Background:

The Inward rectifier potassium channel 2, also known as Kir2.1, plays a pivotal role in establishing the action potential waveform and excitability of neuronal and muscle tissues. Characterized by its unique ability to allow more potassium flow into the cell than out, its activity is essential for maintaining the electrical stability of cells. The channel's function is modulated by extracellular potassium levels and can be inhibited by internal magnesium or extracellular barium or cesium.

Therapeutic significance:

Kir2.1 is implicated in critical cardiac conditions including Long QT syndrome 7, Short QT syndrome 3, and familial Atrial fibrillation 9. These disorders highlight the channel's significance in cardiac rhythm regulation, where dysfunction can lead to life-threatening arrhythmias. Understanding Kir2.1's role offers a pathway to novel therapeutic strategies targeting these cardiac abnormalities.