Focused On-demand Library for Solute carrier family 22 member 4

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

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.

Fig. 1. The sreening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q9H015

UPID:

S22A4_HUMAN

Alternative names:

Ergothioneine transporter; Organic cation/carnitine transporter 1

Alternative UPACC:

Q9H015; O14546

Background:

The Solute Carrier Family 22 Member 4, known as the Ergothioneine Transporter or Organic Cation/Carnitine Transporter 1, plays a crucial role in transporting endogenous and microbial zwitterions and organic cations. It is pivotal in the absorption of ergothioneine, a potent antioxidant, from the intestine and renal tubular cells into the liver, contributing to the body's steady-state ergothioneine level. Additionally, it facilitates the bidirectional transport of acetylcholine, influencing inflammation and oxidative stress control.

Therapeutic significance:

Given its involvement in controlling inflammation and oxidative stress, particularly through the transport of ergothioneine and acetylcholine, the Ergothioneine Transporter presents a promising target in the treatment of Rheumatoid arthritis, a disease marked by autoimmune features and joint inflammation. Understanding the role of this protein could open doors to potential therapeutic strategies.