Explore the Potential with AI-Driven Innovation
This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.
Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.
Our library stands out due to several important features:
partner
Reaxense
upacc
P0DP23
UPID:
CALM1_HUMAN
Alternative names:
-
Alternative UPACC:
P0DP23; P02593; P62158; P70667; P99014; Q13942; Q53S29; Q61379; Q61380; Q96HK3
Background:
Calmodulin-1 plays a pivotal role in calcium signal transduction, influencing the activity of numerous enzymes, ion channels, and proteins. Its interaction with calcium is essential for its activation, impacting processes such as muscle contraction, cell division, and cardiac function. The protein's involvement in regulating the centrosome cycle and cytokinesis underscores its importance in cellular integrity and division.
Therapeutic significance:
Calmodulin-1 mutations are linked to life-threatening cardiac conditions like Ventricular tachycardia, catecholaminergic polymorphic, 4, and Long QT syndrome 14. These associations highlight the protein's critical role in cardiac electrical activity and present it as a potential target for therapeutic intervention in arrhythmogenic disorders.