AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Protein phosphatase 1K, mitochondrial

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.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

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 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

Q8N3J5

UPID:

PPM1K_HUMAN

Alternative names:

PP2C domain-containing protein phosphatase 1K; PP2C-like mitochondrial protein; PP2C-type mitochondrial phosphoprotein phosphatase; Protein phosphatase 2C isoform kappa

Alternative UPACC:

Q8N3J5; B2RAZ1; Q05CT5; Q49AB5; Q4W5E6; Q56AN8; Q8IUZ7; Q8IXG7; Q8ND70; Q96NT4

Background:

Protein phosphatase 1K, mitochondrial (PP1K), also known as PP2C domain-containing protein phosphatase 1K, plays a pivotal role in regulating the mitochondrial permeability transition pore, crucial for cellular survival and development. Its alternative names include PP2C-like mitochondrial protein, PP2C-type mitochondrial phosphoprotein phosphatase, and Protein phosphatase 2C isoform kappa.

Therapeutic significance:

PP1K is implicated in the pathogenesis of Maple syrup urine disease, mild variant (MSUDMV), a metabolic disorder characterized by elevated plasma levels of branched-chain amino acids. Understanding the role of PP1K could open doors to potential therapeutic strategies for treating MSUDMV through dietary management and targeted therapies.

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