Focused On-demand Library for Solute carrier family 12 member 5

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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.

Fig. 1. The sreening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.

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

Q9H2X9

UPID:

S12A5_HUMAN

Alternative names:

Electroneutral potassium-chloride cotransporter 2; K-Cl cotransporter 2; Neuronal K-Cl cotransporter

Alternative UPACC:

Q9H2X9; A2RTX2; Q5VZ41; Q9H4Z0; Q9ULP4

Background:

Solute carrier family 12 member 5, also known as the electroneutral potassium-chloride cotransporter 2 (K-Cl cotransporter 2), plays a pivotal role in neuronal Cl(-) homeostasis. It mediates potassium-chloride cotransport in mature neurons, essential for maintaining low neuronal Cl(-) levels. This function is crucial for the hyperpolarization and inhibition of neurons following GABA-A and glycine receptor activation. Additionally, it contributes to dendritic spine formation and maturation, highlighting its significance in neural architecture and function.

Therapeutic significance:

The protein is implicated in severe neurological disorders, including Developmental and epileptic encephalopathy 34 and Epilepsy, idiopathic generalized 14. These conditions are characterized by refractory seizures and cognitive impairments, linked to mutations affecting the gene encoding this cotransporter. Understanding its role could lead to novel therapeutic strategies targeting these debilitating epilepsies, offering hope for improved treatments and outcomes.