AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Myeloid differentiation primary response protein MyD88

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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.

We use our state-of-the-art dedicated workflow for designing focused 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.

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

Q99836

UPID:

MYD88_HUMAN

Alternative names:

-

Alternative UPACC:

Q99836; B4DKH8; B4DKU4; B4DQ60; B4DQ72; J3KPU4; J3KQ87; J3KQJ6; P78397; Q53XS7

Background:

Myeloid differentiation primary response protein MyD88 plays a pivotal role in the innate immune response. It acts as an adapter protein in the Toll-like receptor and IL-1 receptor signaling pathway, facilitating the activation of NF-kappa-B, cytokine secretion, and the inflammatory response. MyD88's involvement extends to IL-18-mediated signaling pathways and is crucial for gut homeostasis and antimicrobial defense.

Therapeutic significance:

MyD88 is linked to Immunodeficiency 68 and Waldenstrom's Macroglobulinemia, diseases characterized by severe immune system challenges and B-cell neoplasms, respectively. Understanding MyD88's function could lead to innovative treatments for these conditions, highlighting its therapeutic potential.

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