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 effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.
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
Q96S42
UPID:
NODAL_HUMAN
Alternative names:
-
Alternative UPACC:
Q96S42; Q2M3A5; Q8N4V3
Background:
The Nodal homolog protein plays a pivotal role in mesoderm formation and axial patterning during embryonic development. Its function is crucial for the correct positioning and development of various organs and structures within the embryo, guiding the establishment of left-right asymmetry.
Therapeutic significance:
Given its essential role in embryonic development, mutations in the Nodal homolog protein are linked to Heterotaxy, visceral, 5, autosomal, a disorder characterized by abnormal organ placement and congenital heart defects. Understanding the role of Nodal homolog could open doors to potential therapeutic strategies for managing and treating congenital defects associated with this protein.