AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Vasopressin-neurophysin 2-copeptin

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 includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our high-tech, dedicated method is applied to construct targeted libraries for receptors.

 Fig. 1. The sreening workflow of Receptor.AI

This process includes extensive molecular simulations of the receptor in its native membrane environment, along with ensemble virtual screening that accounts for its conformational mobility. In the case of dimeric or oligomeric receptors, the entire functional complex is modelled, identifying potential binding pockets on and between the subunits to encompass all possible mechanisms of action.

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

P01185

UPID:

NEU2_HUMAN

Alternative names:

AVP-NPII

Alternative UPACC:

P01185; A0AV35; O14935

Background:

Vasopressin-neurophysin 2-copeptin, also known as AVP-NPII, plays a crucial role in water homeostasis and vascular regulation. It specifically binds vasopressin, exerting a direct antidiuretic effect on the kidneys and causing vasoconstriction of peripheral vessels. This protein interacts with vasopressin receptors V1bR/AVPR1B, V1aR/AVPR1A, and V2R/AVPR2, highlighting its significance in physiological processes.

Therapeutic significance:

AVP-NPII is implicated in Diabetes insipidus, neurohypophyseal, a condition marked by excessive thirst and urination due to vasopressin deficiency. Understanding the role of Vasopressin-neurophysin 2-copeptin could open doors to potential therapeutic strategies for managing this disease.

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