Focused On-demand Library for Excitatory amino acid transporter 2

Focused On-demand Libraries - Receptor.AI 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.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. 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.


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


 

Fig. 1. The screening 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
Receptor.AI
 
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:
The Excitatory amino acid transporter 2, known for its roles in neurotransmitter regulation, is integral to synaptic function. By transporting L-glutamate and aspartates, it ensures rapid removal of these neurotransmitters, preventing neurotoxicity. Its operation involves symport with Na+ and K+ ions and independent Cl- flux, highlighting its complex mechanism in maintaining CNS homeostasis.

THERAPEUTIC SIGNIFICANCE:
EAAT2's dysfunction is implicated in Developmental and epileptic encephalopathy 41, a disorder marked by severe epilepsy and developmental delays. The protein's direct involvement in this autosomal dominant disease underscores the potential of targeting EAAT2 in therapeutic strategies, offering hope for interventions that could mitigate or reverse the disease's progression.

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