Focused On-demand Library for Tumor necrosis factor ligand superfamily member 18

Focused On-demand Libraries - Reaxense 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.

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.

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 utilise our cutting-edge, exclusive workflow to develop focused libraries.

Fig. 1. The sreening workflow of Receptor.AI

Our strategy employs molecular simulations to explore an extensive range of proteins, capturing their dynamics both individually and within complexes with other proteins. Through ensemble virtual screening, we address proteins' conformational mobility, uncovering key binding sites at both functional regions and remote allosteric locations. This comprehensive investigation ensures a thorough assessment of all potential mechanisms of action, with the goal of discovering innovative therapeutic targets and lead molecules across across diverse 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

Q9UNG2

UPID:

TNF18_HUMAN

Alternative names:

Activation-inducible TNF-related ligand; Glucocorticoid-induced TNF-related ligand

Alternative UPACC:

Q9UNG2; A9IQG8; O95852; Q6ISV1

Background:

Tumor necrosis factor ligand superfamily member 18 (TNFSF18), also known as Activation-inducible TNF-related ligand or Glucocorticoid-induced TNF-related ligand, plays a pivotal role in immune regulation. It binds to TNFRSF18/AITR/GITR, enhancing T-cell responses, serving as a costimulator, and lowering the threshold for T-cell activation and proliferation. TNFSF18 is crucial for T-lymphocytes and endothelial cells interactions, activates NF-kappa-B, and up-regulates VCAM1 and ICAM1 expression, promoting leukocyte adhesion and monocyte migration to inflammation sites.

Therapeutic significance:

Understanding the role of Tumor necrosis factor ligand superfamily member 18 could open doors to potential therapeutic strategies.