AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for C-C motif chemokine 2

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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 top-notch dedicated system is used to design specialised libraries.

 Fig. 1. The sreening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.

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

P13500

UPID:

CCL2_HUMAN

Alternative names:

HC11; Monocyte chemoattractant protein 1; Monocyte chemotactic and activating factor; Monocyte chemotactic protein 1; Monocyte secretory protein JE; Small-inducible cytokine A2

Alternative UPACC:

P13500; B2R4V3; Q9UDF3

Background:

C-C motif chemokine 2, also known by alternative names such as Monocyte chemoattractant protein 1 and Monocyte chemotactic protein 1, plays a pivotal role in immune responses. It acts as a ligand for C-C chemokine receptor CCR2, signaling through binding and activation of CCR2. This protein induces a strong chemotactic response and mobilization of intracellular calcium ions, showcasing chemotactic activity for monocytes and basophils, but not neutrophils or eosinophils.

Therapeutic significance:

Understanding the role of C-C motif chemokine 2 could open doors to potential therapeutic strategies. Its involvement in the recruitment of monocytes into the arterial wall during the disease process of atherosclerosis highlights its significance in cardiovascular diseases, suggesting avenues for therapeutic intervention.

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