Focused On-demand Library for Excitatory amino acid transporter 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 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.

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.

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.

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

P43003

UPID:

EAA1_HUMAN

Alternative names:

Sodium-dependent glutamate/aspartate transporter 1; Solute carrier family 1 member 3

Alternative UPACC:

P43003; B2R5T3; Q4JCQ8

Background:

Excitatory amino acid transporter 1, also known as Sodium-dependent glutamate/aspartate transporter 1 and Solute carrier family 1 member 3, is pivotal in neurotransmission. It ensures the high-affinity uptake of L-glutamate, L-aspartate, and D-aspartate, crucial for synaptic function. This protein operates as a symporter, harmonizing the transport of amino acids with Na(+) ions and a proton, while counter-transporting a K(+) ion. It also mediates Cl(-) flux independent of amino acid transport, preventing negative charge accumulation.

Therapeutic significance:

Linked to Episodic ataxia 6, a disorder marked by ataxia, seizures, migraine, and alternating hemiplegia, due to gene variants affecting this protein. Understanding the role of Excitatory amino acid transporter 1 could open doors to potential therapeutic strategies for this and related neurological conditions.