Focused On-demand Library for Sodium/hydrogen exchanger 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.

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.

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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

P19634

UPID:

SL9A1_HUMAN

Alternative names:

APNH; Na(+)/H(+) antiporter, amiloride-sensitive; Na(+)/H(+) exchanger 1; Solute carrier family 9 member 1

Alternative UPACC:

P19634; B1ALD6; D3DPL4; Q96EM2

Background:

Sodium/hydrogen exchanger 1 (NHE1), encoded by SLC9A1, is pivotal in regulating intracellular pH and cell volume by exchanging intracellular H+ for extracellular Na+. Its role extends to cell growth, proliferation, migration, and survival, highlighting its significance in cellular physiology. Additionally, NHE1's ability to transport lithium suggests its involvement in broader ion homeostasis mechanisms.

Therapeutic significance:

Linked to Lichtenstein-Knorr syndrome, a neurologic disorder with cerebellar ataxia and sensorineural hearing loss, NHE1's genetic variants underscore its clinical relevance. Understanding NHE1's function could pave the way for innovative treatments targeting this and potentially other related disorders.