Focused On-demand Library for Sodium/hydrogen exchanger 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

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

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.