AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Calnexin

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.

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.

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 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

P27824

UPID:

CALX_HUMAN

Alternative names:

IP90; Major histocompatibility complex class I antigen-binding protein p88; p90

Alternative UPACC:

P27824; B2R5V8; B4DGP8; B4E2T8; D3DWQ3; D6R9K3

Background:

Calnexin, known by alternative names such as IP90, Major histocompatibility complex class I antigen-binding protein p88, and p90, is a pivotal calcium-binding protein. It plays a crucial role in the endoplasmic reticulum by interacting with newly synthesized monoglucosylated glycoproteins. Its functions include assisting protein assembly, retaining unassembled protein subunits within the ER, and ensuring the quality control of proteins by retaining incorrectly folded proteins. Furthermore, Calnexin is associated with partial T-cell antigen receptor complexes, suggesting a role in thymocyte maturation and receptor-mediated endocytosis at the synapse.

Therapeutic significance:

Understanding the role of Calnexin could open doors to potential therapeutic strategies.

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