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. Our collaborator, Reaxense, aids in their synthesis and provision.
The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal 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
Our methodology employs molecular simulations to explore a wide array of proteins, capturing their dynamic states both individually and within complexes. Through ensemble virtual screening, we address conformational mobility, uncovering binding sites within functional regions and remote allosteric locations. This thorough exploration ensures no potential mechanism of action is overlooked, aiming to discover novel therapeutic targets and lead compounds across an extensive spectrum of biological functions.
Our library is unique due to several crucial aspects:
partner
Reaxense
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:
Na(+)/dicarboxylate cotransporter 3, also known as Sodium-dependent high-affinity dicarboxylate transporter 2 or Solute carrier family 13 member 3, plays a crucial role in transporting dicarboxylates across cell membranes. It facilitates the uptake of vital citric acid cycle intermediates like succinate and alpha-ketoglutarate, as well as other compounds such as N-acetyl-L-aspartate. This process is essential for cellular energy production and metabolic functions.
Therapeutic significance:
The protein's malfunction is linked to Leukoencephalopathy, an acute reversible disorder with increased urinary alpha-ketoglutarate, highlighting its critical role in neurological health. Understanding the role of Na(+)/dicarboxylate cotransporter 3 could open doors to potential therapeutic strategies for treating this and possibly other metabolic disorders.