AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Serine/threonine-protein kinase MARK1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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

Q9P0L2

UPID:

MARK1_HUMAN

Alternative names:

MAP/microtubule affinity-regulating kinase 1; PAR1 homolog c

Alternative UPACC:

Q9P0L2; D3DTB0; D3DTB1; Q2HIY1; Q5VTF9; Q5VTG0; Q96SW9; Q9P251

Background:

Serine/threonine-protein kinase MARK1, also known as MAP/microtubule affinity-regulating kinase 1 and PAR1 homolog c, plays a pivotal role in cell polarity and microtubule dynamics regulation. It phosphorylates several key proteins such as DCX, MAP2, MAP4, and the microtubule-associated protein MAPT/TAU, facilitating their detachment from microtubules and subsequent disassembly. MARK1's dual activities in cellular polarity and microtubule dynamics are crucial for neuronal migration. Additionally, it serves as a positive regulator of the Wnt signaling pathway through phosphorylation of dishevelled proteins.

Therapeutic significance:

Understanding the role of Serine/threonine-protein kinase MARK1 could open doors to potential therapeutic strategies.

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