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 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.
Our top-notch dedicated system is used to design specialised 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.
Our library stands out due to several important features:
partner
Reaxense
upacc
Q8NEN9
UPID:
PDZD8_HUMAN
Alternative names:
Sarcoma antigen NY-SAR-84/NY-SAR-104
Alternative UPACC:
Q8NEN9; Q86WE0; Q86WE5; Q9UFF1
Background:
PDZ domain-containing protein 8, also known as Sarcoma antigen NY-SAR-84/NY-SAR-104, plays a pivotal role in cellular architecture by connecting endoplasmic reticulum and mitochondria membranes. This molecular tethering is crucial for Ca(2+) transfer between these organelles, impacting neuronal dendritic Ca(2+) dynamics and mitochondrial Ca(2+) uptake. Additionally, it indirectly influences cell morphology and cytoskeletal organization and may inhibit early stages of herpes simplex virus 1 infection.
Therapeutic significance:
Understanding the role of PDZ domain-containing protein 8 could open doors to potential therapeutic strategies for Intellectual developmental disorder with autism and dysmorphic facies, a neurodevelopmental disorder linked to gene variants affecting this protein.