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.
We utilise our cutting-edge, exclusive workflow to develop focused 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.
Our library is unique due to several crucial aspects:
partner
Reaxense
upacc
P28329
UPID:
CLAT_HUMAN
Alternative names:
-
Alternative UPACC:
P28329; A2BDF4; A2BDF5; Q16488; Q9BQ23; Q9BQ35; Q9BQE1
Background:
Choline O-acetyltransferase plays a pivotal role in the synthesis of acetylcholine, a critical neurotransmitter in cholinergic synapses. This enzyme catalyzes the formation of acetylcholine from acetyl CoA and choline, essential for neuromuscular transmission.
Therapeutic significance:
The enzyme's link to congenital myasthenic syndrome 6, characterized by neuromuscular transmission failure and episodic crises, underscores its therapeutic potential. Targeting the enzymatic pathway could lead to innovative treatments for this autosomal recessive disorder.