Explore the Potential with AI-Driven Innovation
Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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
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 distinguishes itself through several key aspects:
partner
Reaxense
upacc
P27797
UPID:
CALR_HUMAN
Alternative names:
CRP55; Calregulin; Endoplasmic reticulum resident protein 60; HACBP; grp60
Alternative UPACC:
P27797; Q6IAT4; Q9UDG2
Background:
Calreticulin, known by alternative names such as CRP55 and Calregulin, plays a pivotal role as a calcium-binding chaperone. It is essential in promoting folding, oligomeric assembly, and quality control within the endoplasmic reticulum through the calreticulin/calnexin cycle. This protein's interaction with monoglucosylated glycoproteins and its involvement in maternal gene expression and oocyte maturation highlight its significance in cellular processes.
Therapeutic significance:
Understanding the role of Calreticulin could open doors to potential therapeutic strategies. Its involvement in critical cellular functions and calcium homeostasis regulation presents it as a key target for drug discovery efforts aimed at addressing diseases with underlying cellular dysfunctions.