Focused On-demand Library for ATP-sensitive inward rectifier potassium channel 1

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.

Our top-notch dedicated system is used to design specialised libraries for ion channels.

Fig. 1. The sreening workflow of Receptor.AI

It includes extensive molecular simulations of the channel in its native membrane environment in open, closed and inactivated forms and the ensemble virtual screening accounting for conformational mobility in each of these states. Tentative binding pockets are considered inside the pore, in the gating region and in the allosteric locations to cover the whole spectrum of possible mechanisms of action.

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

P48048

UPID:

KCNJ1_HUMAN

Alternative names:

ATP-regulated potassium channel ROM-K; Inward rectifier K(+) channel Kir1.1; Potassium channel, inwardly rectifying subfamily J member 1

Alternative UPACC:

P48048; B2RMR4; Q6LD67

Background:

ATP-sensitive inward rectifier potassium channel 1, also known as Kir1.1 or ROM-K, plays a pivotal role in potassium homeostasis in the kidney. Characterized by its unique ability to allow potassium to flow more readily into the cell, its activity is finely tuned by extracellular potassium levels and internal factors like ATP and magnesium.

Therapeutic significance:

The protein's malfunction is linked to Bartter syndrome 2, a severe disorder affecting salt reabsorption. Understanding Kir1.1's function could lead to novel treatments for this life-threatening condition, highlighting its therapeutic potential.