Explore the Potential with AI-Driven Innovation
The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.
In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.
We use our state-of-the-art dedicated workflow for designing focused libraries.
Fig. 1. The sreening workflow of Receptor.AI
Our methodology employs molecular simulations to explore a wide array of proteins, capturing their dynamic states both individually and within complexes. Through ensemble virtual screening, we address conformational mobility, uncovering binding sites within functional regions and remote allosteric locations. This thorough exploration ensures no potential mechanism of action is overlooked, aiming to discover novel therapeutic targets and lead compounds across an extensive spectrum of biological functions.
Our library stands out due to several important features:
partner
Reaxense
upacc
P06703
UPID:
S10A6_HUMAN
Alternative names:
Calcyclin; Growth factor-inducible protein 2A9; MLN 4; Prolactin receptor-associated protein; S100 calcium-binding protein A6
Alternative UPACC:
P06703; D3DV39; Q5RHS4
Background:
Protein S100-A6, known by alternative names such as Calcyclin and S100 calcium-binding protein A6, plays a crucial role in cellular processes. It functions as a calcium sensor and modulator, contributing significantly to cellular calcium signaling. By interacting with TPR-containing proteins, it indirectly influences physiological processes including actin cytoskeleton reorganization and cell motility. It uniquely binds 2 calcium ions in a cooperative manner.
Therapeutic significance:
Understanding the role of Protein S100-A6 could open doors to potential therapeutic strategies.