Focused On-demand Library for Na(+)/dicarboxylate cotransporter 3

Focused On-demand Libraries - Receptor.AI 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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


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 employ our advanced, specialised process to create targeted libraries.


 

Fig. 1. The screening workflow of Receptor.AI

Our methodology leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide 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
Receptor.AI
 
UPACC
Q8WWT9

UPID:
S13A3_HUMAN

ALTERNATIVE NAMES:
Na(+)-coupled carboxylate transporter 3; Sodium-dependent high-affinity dicarboxylate transporter 2; Solute carrier family 13 member 3

ALTERNATIVE UPACC:
Q8WWT9; B4DIR8; E1P5U4; F6WI18; Q5JYC9; Q5JYD0; Q5JYD1; Q5TCQ2; Q8IVB1; Q8N8K4; Q96MM5; Q9BR25; Q9H1G1; Q9H3W4; Q9NQN5; Q9NS04

BACKGROUND:
The Na(+)/dicarboxylate cotransporter 3, identified by its alternative names such as Na(+)-coupled carboxylate transporter 3, is pivotal in cellular metabolism. It efficiently transports key dicarboxylates, including citrate, succinate, and alpha-ketoglutarate, into cells, supporting the citric acid cycle and energy production. Its unique ability to recognize the divalent form of citrate underscores its specificity and importance in metabolic pathways.

THERAPEUTIC SIGNIFICANCE:
Linked to a rare but reversible leukoencephalopathy characterized by neurological deterioration during febrile illness, the transporter's dysfunction underscores its potential as a therapeutic target. Exploring the Na(+)/dicarboxylate cotransporter 3's function further could lead to breakthroughs in treating metabolic and neurological disorders.

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