Focused On-demand Library for Probable hydrolase PNKD

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.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

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

 Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Our library is unique due to several crucial aspects:

  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.







Alternative names:

Myofibrillogenesis regulator 1; Paroxysmal nonkinesiogenic dyskinesia protein; Trans-activated by hepatitis C virus core protein 2

Alternative UPACC:

Q8N490; A8K1F2; Q96A48; Q9BU26; Q9NSX4; Q9ULN6; Q9Y4T1


Probable hydrolase PNKD, also known as Myofibrillogenesis regulator 1, plays a pivotal role in muscle function and movement regulation. It is implicated in Dystonia 8, a disorder characterized by involuntary muscle contractions and abnormal postures triggered by stress or stimulants. This protein's alternative names include Paroxysmal nonkinesiogenic dyskinesia protein and Trans-activated by hepatitis C virus core protein 2, reflecting its diverse biological implications.

Therapeutic significance:

The association of PNKD with Dystonia 8, where it aggravates cardiac hypertrophy via the NF-kappa-B signaling pathway, highlights its potential as a therapeutic target. Understanding the role of PNKD could open doors to potential therapeutic strategies for managing and treating involuntary muscle contractions and related cardiovascular complications.

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