AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Protein S100-A12

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

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.

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.

We employ our advanced, specialised process to create targeted libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.

Key features that set our library apart include:

  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

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.

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