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.
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.
Our high-tech, dedicated method is applied to construct targeted 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.
Several key aspects differentiate our library:
partner
Reaxense
upacc
Q7Z569
UPID:
BRAP_HUMAN
Alternative names:
BRAP2; Impedes mitogenic signal propagation; RING finger protein 52; RING-type E3 ubiquitin transferase BRAP2; Renal carcinoma antigen NY-REN-63
Alternative UPACC:
Q7Z569; B4DRM1; B9EGS8; O43238; O75341
Background:
BRCA1-associated protein (BRAP2) serves as a critical regulator in the MAP kinase pathway, limiting Raf/MEK complex formation through KSR1 scaffold protein inactivation. It functions as a Ras-responsive E3 ubiquitin ligase, facilitating auto-polyubiquitination upon Ras activation, which in turn promotes Raf/MEK complex formation. Additionally, BRAP2 may regulate nuclear transport by acting as a cytoplasmic retention protein.
Therapeutic significance:
Understanding the role of BRCA1-associated protein could open doors to potential therapeutic strategies.