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.
We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.
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 employ our advanced, specialised process to create targeted libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.
Several key aspects differentiate our library:
partner
Reaxense
upacc
P23677
UPID:
IP3KA_HUMAN
Alternative names:
Inositol 1,4,5-trisphosphate 3-kinase A
Alternative UPACC:
P23677; Q8TAN3
Background:
Inositol-trisphosphate 3-kinase A, alternatively known as Inositol 1,4,5-trisphosphate 3-kinase A, plays a pivotal role in cellular processes by catalyzing the phosphorylation of 1D-myo-inositol 1,4,5-trisphosphate into 1D-myo-inositol 1,3,4,5-tetrakisphosphate. This enzymatic activity is crucial for the regulation of calcium homeostasis, impacting various cellular functions.
Therapeutic significance:
Understanding the role of Inositol-trisphosphate 3-kinase A could open doors to potential therapeutic strategies. Its involvement in calcium homeostasis regulation highlights its potential as a target for therapeutic intervention in diseases where calcium signaling is disrupted.