Focused On-demand Library for Protein S100-A12

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 carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

P80511

UPID:

S10AC_HUMAN

Alternative names:

CGRP; Calcium-binding protein in amniotic fluid 1; Calgranulin-C; Extracellular newly identified RAGE-binding protein; Migration inhibitory factor-related protein 6; Neutrophil S100 protein; S100 calcium-binding protein A12

Alternative UPACC:

P80511; P83219; Q5SY66; Q7M4R1

Background:

Protein S100-A12, also known as CGRP or Calgranulin-C, is a multifunctional protein involved in the regulation of inflammatory processes and immune response. It binds calcium, zinc, and copper, playing a critical role in leukocyte recruitment, cytokine production, and regulation of leukocyte adhesion and migration. Its interaction with the receptor for advanced glycation endproducts (AGER) triggers signaling pathways essential for the immune response.

Therapeutic significance:

Understanding the role of Protein S100-A12 could open doors to potential therapeutic strategies. Its involvement in inflammatory responses and immune regulation highlights its potential as a target for treating inflammatory diseases. The protein's ability to modulate leukocyte behavior and cytokine production offers a promising avenue for therapeutic intervention.