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.
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
By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.
Key features that set our library apart include:
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.