Explore the Potential with AI-Driven Innovation
Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.
Our library is unique due to several crucial aspects:
partner
Reaxense
upacc
P01375
UPID:
TNFA_HUMAN
Alternative names:
Cachectin; TNF-alpha; Tumor necrosis factor ligand superfamily member 2
Alternative UPACC:
P01375; O43647; Q9P1Q2; Q9UIV3
Background:
Tumor necrosis factor (TNF), also known as TNF-alpha, is a pivotal cytokine primarily secreted by macrophages. It plays a crucial role in immune response, inflammation, and apoptosis. TNF-alpha's ability to induce fever, cell proliferation, differentiation, and cell death underscores its significance in the body's defense mechanisms. Additionally, it impairs regulatory T-cells function in rheumatoid arthritis and is a key mediator in cell death for anticancer actions.
Therapeutic significance:
Given its involvement in psoriatic arthritis, a condition characterized by inflammation and joint pain, TNF-alpha is a prime target for therapeutic intervention. Understanding the role of TNF-alpha could open doors to potential therapeutic strategies, offering hope for patients suffering from inflammatory diseases and certain cancers.