Focused On-demand Library for Protein S100-A8

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.

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.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

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

P05109

UPID:

S10A8_HUMAN

Alternative names:

Calgranulin-A; Calprotectin L1L subunit; Cystic fibrosis antigen; Leukocyte L1 complex light chain; Migration inhibitory factor-related protein 8; S100 calcium-binding protein A8; Urinary stone protein band A

Alternative UPACC:

P05109; A8K5L3; D3DV37; Q5SY70; Q9UC84; Q9UC92; Q9UCJ0; Q9UCM6

Background:

Protein S100-A8, also known as Calgranulin-A, plays a pivotal role in inflammatory processes and immune responses. It is a calcium- and zinc-binding protein, involved in neutrophil chemotaxis and adhesion, and forms part of the calprotectin complex (S100A8/A9) with extensive intra- and extracellular functions. These include modulation of phagocyte migration, activation of neutrophilic NADPH-oxidase, and pro-inflammatory activities such as leukocyte recruitment and cytokine production. Additionally, S100-A8 acts as an alarmin, stimulating innate immune cells through receptors like TLR4 and AGER, and possesses antimicrobial and apoptosis-inducing capabilities.

Therapeutic significance:

Understanding the role of Protein S100-A8 could open doors to potential therapeutic strategies, particularly in modulating inflammatory responses and immune system activities. Its involvement in neutrophil function and signaling pathways offers a promising target for treating inflammatory diseases and controlling infection responses.