AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Sodium-dependent serotonin transporter

Available from Reaxense
Predicted by Alphafold

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

We employ our advanced, specialised process to create targeted libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

P31645

UPID:

SC6A4_HUMAN

Alternative names:

5HT transporter; Solute carrier family 6 member 4

Alternative UPACC:

P31645; Q5EE02

Background:

The Sodium-dependent serotonin transporter, also known as 5HT transporter or Solute carrier family 6 member 4, plays a pivotal role in serotonin homeostasis. It transports serotonin across the plasma membrane, limiting its intercellular signaling. This protein is essential in the central nervous system for serotonin uptake, influencing the spatial organization of cortical neurons and the elaboration of sensory circuits. Additionally, it modulates serotonin levels in the gastrointestinal tract and regulates blood serotonin levels, crucial for enteric neurogenesis and gastrointestinal reflexes.

Therapeutic significance:

Understanding the role of the Sodium-dependent serotonin transporter could open doors to potential therapeutic strategies. Its critical function in serotonin homeostasis and signaling termination at synapses highlights its potential as a target for treating disorders related to serotonin imbalance.

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