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.
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 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 is unique due to several crucial aspects:
partner
Reaxense
upacc
P30291
UPID:
WEE1_HUMAN
Alternative names:
Wee1A kinase
Alternative UPACC:
P30291; B3KVE1; D3DQV0
Background:
Wee1-like protein kinase, also known as Wee1A kinase, plays a pivotal role in cell cycle regulation by inhibiting the G2 to M phase transition. It achieves this by phosphorylating CDK1 on 'Tyr-15', inactivating the cyclin B1-CDK1 complex, with its activity peaking during the G2 phase and diminishing as cells enter the M phase. This regulation ensures proper cell division and prevents premature mitosis.
Therapeutic significance:
Understanding the role of Wee1-like protein kinase could open doors to potential therapeutic strategies. Its critical function in cell cycle regulation highlights its potential as a target in cancer therapy, where cell division is often uncontrolled.