AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Heat shock protein 75 kDa, mitochondrial

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.

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

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

Q12931

UPID:

TRAP1_HUMAN

Alternative names:

TNFR-associated protein 1; Tumor necrosis factor type 1 receptor-associated protein

Alternative UPACC:

Q12931; B4DR68; D3DUC8; F5H897; O43642; O75235; Q9UHL5

Background:

Heat shock protein 75 kDa, mitochondrial, also known as TNFR-associated protein 1 or Tumor necrosis factor type 1 receptor-associated protein, plays a crucial role in cellular stress responses. It exhibits ATPase activity, essential for maintaining mitochondrial function and polarization. This protein operates downstream of PINK1 and mitochondrial complex I, acting as a negative regulator of mitochondrial respiration. It finely tunes the balance between oxidative phosphorylation and aerobic glycolysis, primarily through the modulation of mitochondrial SRC and inhibition of SDHA.

Therapeutic significance:

Understanding the role of Heat shock protein 75 kDa, mitochondrial could open doors to potential therapeutic strategies.

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