Focused On-demand Library for ALK tyrosine kinase receptor

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.

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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

Q9UM73

UPID:

ALK_HUMAN

Alternative names:

Anaplastic lymphoma kinase

Alternative UPACC:

Q9UM73; A6P4T4; A6P4V4; Q4ZFX9; Q53QQ6; Q53RZ4; Q59FI3; Q9Y4K6

Background:

The ALK tyrosine kinase receptor, also known as Anaplastic lymphoma kinase, plays a pivotal role in the development and differentiation of the nervous system. It is transiently expressed in specific regions of both the central and peripheral nervous systems. ALK functions as a neuronal receptor tyrosine kinase, crucial for the genesis of the nervous system. It also acts as a key regulator in energy homeostasis, controlling energy expenditure and resistance to weight gain.

Therapeutic significance:

ALK's involvement in neuroblastoma 3, a common early childhood neoplasm, underscores its therapeutic significance. Disease susceptibility is linked to genetic variants affecting ALK, highlighting its potential as a target for therapeutic intervention in neuroblastoma treatment.