AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Death-associated protein kinase 3

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed 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

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.

Key features that set our library apart include:

  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

O43293

UPID:

DAPK3_HUMAN

Alternative names:

DAP-like kinase; MYPT1 kinase; Zipper-interacting protein kinase

Alternative UPACC:

O43293; A0AVN4; B3KQE2; Q05JY4

Background:

Death-associated protein kinase 3 (DAPK3), also known as MYPT1 kinase and Zipper-interacting protein kinase, plays a pivotal role in various cellular processes. It regulates apoptosis, autophagy, transcription, and actin cytoskeleton reorganization. DAPK3 is crucial in smooth muscle contraction, influencing myosin phosphorylation and actin filament dynamics. It also modulates Wnt/beta-catenin signaling and interferon-gamma-induced responses, highlighting its versatile cellular functions.

Therapeutic significance:

Understanding the role of Death-associated protein kinase 3 could open doors to potential therapeutic strategies.

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