AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Potassium voltage-gated channel subfamily A member 4

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We use our state-of-the-art dedicated workflow for designing focused libraries for ion channels.

 Fig. 1. The sreening workflow of Receptor.AI

It features detailed molecular simulations of the ion channel in its native membrane environment across its open, closed, and inactivated forms, coupled with ensemble virtual screening considering conformational mobility in these states. Potential binding sites are explored within the pore, in the gating region, and at allosteric locations to encompass all potential 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

P22459

UPID:

KCNA4_HUMAN

Alternative names:

HPCN2; Voltage-gated K(+) channel HuKII; Voltage-gated potassium channel HBK4; Voltage-gated potassium channel HK1; Voltage-gated potassium channel subunit Kv1.4

Alternative UPACC:

P22459

Background:

Potassium voltage-gated channel subfamily A member 4 (Kv1.4) is a critical component in the regulation of potassium ion flow across cell membranes. This protein, encoded by the gene P22459, forms both homotetrameric and heterotetrameric channels, influencing cellular excitability. The dynamic nature of Kv1.4, alternating between open and closed states in response to voltage changes, underpins its pivotal role in neuronal signaling and muscle contraction.

Therapeutic significance:

Kv1.4's involvement in Microcephaly, cataracts, impaired intellectual development, and dystonia with abnormal striatum highlights its potential as a therapeutic target. Understanding the role of Kv1.4 could open doors to potential therapeutic strategies for treating neurological disorders characterized by cognitive impairment and motor dysfunction.

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