AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Pituitary adenylate cyclase-activating polypeptide type I receptor

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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.

Our top-notch dedicated system is used to design specialised 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.

Our library distinguishes itself through several key aspects:

  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

P41586

UPID:

PACR_HUMAN

Alternative names:

-

Alternative UPACC:

P41586; A8K1Y1; B7ZLA7; B8ZZK3; Q17S10

Background:

The Pituitary adenylate cyclase-activating polypeptide type I receptor (PAC1R) is a key receptor for PACAP-27 and PACAP-38, playing a pivotal role in various physiological processes. It activates adenylyl cyclase through G proteins, influencing the release of hormones such as adrenocorticotropin and growth hormone, and is involved in spermatogenesis, sperm motility, smooth muscle relaxation, and gastrointestinal secretion.

Therapeutic significance:

Understanding the role of Pituitary adenylate cyclase-activating polypeptide type I receptor could open doors to potential therapeutic strategies.

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