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.
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.
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.
Our library stands out due to several important features:
partner
Reaxense
upacc
O43918
UPID:
AIRE_HUMAN
Alternative names:
Autoimmune polyendocrinopathy candidiasis ectodermal dystrophy protein
Alternative UPACC:
O43918; B2RP50; O43922; O43932; O75745
Background:
The Autoimmune regulator, known as AIRE, is a pivotal transcription factor in promoting self-tolerance in the thymus by regulating tissue-restricted antigens (TRA) expression. Its binding to specific DNA motifs and histone H3 modifications plays a crucial role in the epigenetic regulation of gene expression, primarily expressed by medullary thymic epithelial cells.
Therapeutic significance:
AIRE's malfunction is linked to Autoimmune polyendocrine syndrome 1, showcasing symptoms like chronic mucocutaneous candidiasis, hypoparathyroidism, and Addison disease. Understanding AIRE's role could unveil new therapeutic strategies for autoimmune disorders, leveraging its function in self-tolerance and immune regulation.