AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Protein S100-A9

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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 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.

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

 Fig. 1. The sreening workflow of Receptor.AI

Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse biological functions.

Our library stands out due to several important features:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

P06702

UPID:

S10A9_HUMAN

Alternative names:

Calgranulin-B; Calprotectin L1H subunit; Leukocyte L1 complex heavy chain; Migration inhibitory factor-related protein 14; S100 calcium-binding protein A9

Alternative UPACC:

P06702; D3DV36; Q6FGA1; Q9NYM0; Q9UCJ1

Background:

Protein S100-A9, also known as Calgranulin-B, plays a crucial role in inflammatory processes and immune response. It is a calcium- and zinc-binding protein, involved in neutrophil chemotaxis, adhesion, and the bactericidal activity of neutrophils. S100A9 forms part of the calprotectin complex, contributing to both intra- and extracellular functions, including leukocyte migration, modulation of the cytoskeleton, and activation of the NADPH-oxidase. Its extracellular activities encompass pro-inflammatory, antimicrobial, and apoptosis-inducing actions.

Therapeutic significance:

Understanding the role of Protein S100-A9 could open doors to potential therapeutic strategies, particularly in modulating inflammatory responses and immune system activities.

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