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.
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.
We use our state-of-the-art dedicated workflow for designing focused libraries.
Fig. 1. The sreening workflow of Receptor.AI
Our methodology leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide spectrum of biological functions.
Several key aspects differentiate our library:
partner
Reaxense
upacc
Q8WXC3
UPID:
PYDC1_HUMAN
Alternative names:
PAAD-only protein 1; Pyrin-only protein 1; cellular POP1
Alternative UPACC:
Q8WXC3; B2R8L4; Q8NFP8
Background:
Pyrin domain-containing protein 1, also known as PAAD-only protein 1, Pyrin-only protein 1, and cellular POP1, plays a crucial role in immune response regulation. It associates with PYCARD/ASC, enhancing its collaboration with MEFV/pyrin and NLRP3/cryopyrin in NF-kappa-B and pro-caspase-1 activation. Additionally, it suppresses the kinase activity of NF-kappa-B inhibitor kinase (IKK) complex, downregulates NF-kappa-B inducible genes, and inhibits NF-kappa-B activation by cytokines and LPS.
Therapeutic significance:
Understanding the role of Pyrin domain-containing protein 1 could open doors to potential therapeutic strategies.