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

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


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 high-tech, dedicated method is applied to construct targeted libraries.


 

Fig. 1. The screening 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
Receptor.AI
 
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:
The Heat shock protein 75 kDa, mitochondrial, known alternatively as TNFR-associated protein 1, is pivotal in chaperoning processes within the cell. It showcases an ATPase activity, crucial for the upkeep of mitochondrial integrity and function, following the pathways initiated by PINK1 and mitochondrial complex I. This protein is a key player in regulating mitochondrial respiration, influencing the dynamic equilibrium between oxidative phosphorylation and aerobic glycolysis. Its regulatory effect on mitochondrial respiration is likely mediated through the modulation of mitochondrial SRC and the inhibition of SDHA.

THERAPEUTIC SIGNIFICANCE:
Exploring the functionalities of Heat shock protein 75 kDa, mitochondrial unveils new avenues for developing therapeutic interventions.

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