Explore the Potential with AI-Driven Innovation
The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.
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.
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
O75367
UPID:
H2AY_HUMAN
Alternative names:
Histone H2A.y; Medulloblastoma antigen MU-MB-50.205
Alternative UPACC:
O75367; O75377; Q503A8; Q7Z5E3; Q96D41; Q9H8P3; Q9UP96
Background:
Core histone macro-H2A.1, also known as Histone H2A.y and Medulloblastoma antigen MU-MB-50.205, plays a pivotal role in chromatin dynamics and gene expression regulation. It replaces conventional H2A in a subset of nucleosomes, repressing transcription by limiting DNA accessibility. This protein is involved in transcription regulation, DNA repair, replication, and chromosomal stability. It also plays a role in stable X chromosome inactivation and inhibits the binding of transcription factors like NF-kappa-B.
Therapeutic significance:
Understanding the role of Core histone macro-H2A.1 could open doors to potential therapeutic strategies.