Focused On-demand Library for Excitatory amino acid transporter 2

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.

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 utilise our cutting-edge, exclusive workflow to develop 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 is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

P43004

UPID:

EAA2_HUMAN

Alternative names:

Glutamate/aspartate transporter II; Sodium-dependent glutamate/aspartate transporter 2; Solute carrier family 1 member 2

Alternative UPACC:

P43004; B4DQE9; Q14417; Q541G6; U3KQQ4

Background:

Excitatory amino acid transporter 2 (EAAT2), also known as glutamate/aspartate transporter II, plays a pivotal role in the CNS by mediating the high-affinity uptake of L-glutamate, L-aspartate, and D-aspartate. This process is crucial for clearing glutamate from synaptic spaces, preventing excitotoxicity, and maintaining neurotransmitter balance. EAAT2 operates as a symporter, coupling amino acid transport with Na+ and K+ ions, and facilitates Cl- flux independent of amino acid transport.

Therapeutic significance:

Given its essential function in glutamate clearance, EAAT2 is linked to Developmental and epileptic encephalopathy 41 (DEE41), a severe condition characterized by early-onset epilepsies, cognitive and motor delays. The disease's autosomal dominant inheritance points to gene variants affecting EAAT2. Understanding EAAT2's role could lead to targeted therapies for DEE41, emphasizing the protein's therapeutic significance.