AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Gasdermin-D

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.

Our top-notch dedicated system is used to design specialised libraries.

 Fig. 1. The sreening workflow of Receptor.AI

Our strategy employs molecular simulations to explore an extensive range of proteins, capturing their dynamics both individually and within complexes with other proteins. Through ensemble virtual screening, we address proteins' conformational mobility, uncovering key binding sites at both functional regions and remote allosteric locations. This comprehensive investigation ensures a thorough assessment of all potential mechanisms of action, with the goal of discovering innovative therapeutic targets and lead molecules across across diverse biological functions.

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

P57764

UPID:

GSDMD_HUMAN

Alternative names:

Gasdermin domain-containing protein 1

Alternative UPACC:

P57764; A8K702; D3DWJ9; Q96Q98

Background:

Gasdermin-D, identified by its accession number P57764, is a precursor protein crucial in host defense mechanisms. It plays a pivotal role in pyroptosis, a form of programmed cell death, by forming pores in cell membranes upon activation. This process is essential for the release of inflammatory cytokines and the elimination of pathogenic threats. Gasdermin-D's ability to target and kill bacteria, while sparing mammalian cells, highlights its specificity and importance in immune responses.

Therapeutic significance:

Understanding the role of Gasdermin-D could open doors to potential therapeutic strategies. Its unique mechanism of inducing pyroptosis and specificity in targeting pathogens presents an intriguing avenue for developing treatments that harness the body's innate defense mechanisms without harming host cells.

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