AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for AP2-associated protein kinase 1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

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 utilise our cutting-edge, exclusive workflow to develop 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:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

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.

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