Explore the Potential with AI-Driven Innovation
This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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 includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal 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 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 is unique due to several crucial aspects:
partner
Reaxense
upacc
Q9Y6Y9
UPID:
LY96_HUMAN
Alternative names:
ESOP-1; Protein MD-2
Alternative UPACC:
Q9Y6Y9; B3Y6A5; E5RJJ7
Background:
Lymphocyte antigen 96 (LY96), also known as ESOP-1 and Protein MD-2, plays a crucial role in the innate immune response. It binds bacterial lipopolysaccharide (LPS), facilitating cooperation with TLR4 and TLR2 in response to bacterial components, enhancing TLR4-dependent NF-kappa-B activation. This interaction is pivotal for cells expressing both LY96 and TLR4 to respond to LPS.
Therapeutic significance:
Understanding the role of Lymphocyte antigen 96 could open doors to potential therapeutic strategies.