AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for MAP kinase-interacting serine/threonine-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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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 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 distinguishes itself through several key aspects:

  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q9BUB5

UPID:

MKNK1_HUMAN

Alternative names:

MAP kinase signal-integrating kinase 1

Alternative UPACC:

Q9BUB5; D3DQ20; D3DQ21; O00312; Q5TC06; Q5TC07; Q6V0N6

Background:

MAP kinase-interacting serine/threonine-protein kinase 1, also known as MAP kinase signal-integrating kinase 1, plays a crucial role in cellular responses to environmental stress and cytokines. It functions by phosphorylating EIF4E, which enhances the affinity of this protein for the 7-methylguanosine-containing mRNA cap, a key step in the initiation of translation.

Therapeutic significance:

Understanding the role of MAP kinase-interacting serine/threonine-protein kinase 1 could open doors to potential therapeutic strategies.

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