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 top-notch dedicated system is used to design specialised 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
Q2M2I8
UPID:
AAK1_HUMAN
Alternative names:
Adaptor-associated kinase 1
Alternative UPACC:
Q2M2I8; Q4ZFZ3; Q53RX6; Q9UPV4
Background:
Adaptor-associated kinase 1 (AAK1) is pivotal in regulating clathrin-mediated endocytosis, crucial for cellular uptake processes. It phosphorylates the AP2M1/mu2 subunit of the adaptor protein complex 2 (AP-2), enhancing AP-2's affinity for cargo proteins. AAK1's activity extends to phosphorylating other AP-2 subunits, influencing AP-2 localization and mediated internalization of ligand complexes. Additionally, AAK1 modulates the cellular localization of NUMB and stabilizes activated NOTCH1, impacting its transcriptional activity.
Therapeutic significance:
Understanding the role of Adaptor-associated kinase 1 could open doors to potential therapeutic strategies.