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.
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 for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.
Our library stands out due to several important features:
partner
Reaxense
upacc
O95372
UPID:
LYPA2_HUMAN
Alternative names:
Lysophospholipase II; Palmitoyl-protein hydrolase
Alternative UPACC:
O95372; Q7Z4Z2
Background:
Acyl-protein thioesterase 2, also known as Lysophospholipase II and Palmitoyl-protein hydrolase, plays a crucial role in cellular processes by hydrolyzing fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins, GAP43, ZDHHC6, or HRAS. Its enzymatic activity extends to lysophospholipase and the hydrolysis of prostaglandin glycerol esters, showcasing a preference for PGD2-G over PGE2-G and PGF2-alpha-G.
Therapeutic significance:
Understanding the role of Acyl-protein thioesterase 2 could open doors to potential therapeutic strategies, given its involvement in critical cellular functions and lipid metabolism.