AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Tumor necrosis factor

Available from Reaxense
Predicted by Alphafold

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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

Our high-tech, dedicated method is applied to construct targeted 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:

  • 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

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.

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