AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Polycystin-2

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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 enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

Several key aspects differentiate our library:

  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q13563

UPID:

PKD2_HUMAN

Alternative names:

Autosomal dominant polycystic kidney disease type II protein; Polycystic kidney disease 2 protein; Polycystwin; R48321; Transient receptor potential cation channel subfamily P member 2

Alternative UPACC:

Q13563; O60441; Q15764; Q2M1Q3; Q2M1Q5

Background:

Polycystin-2, also known as Autosomal dominant polycystic kidney disease type II protein, plays a pivotal role in various cellular processes. It forms a heteromeric calcium-permeable ion channel with PKD1, activated by Wnt family members, and functions as a cation channel in fluid-flow mechanosensation in renal epithelium. Additionally, it acts as an outward-rectifying K(+) channel, permeable to Ca(2+) and Na(+), contributing to the release of Ca(2+) stores from the endoplasmic reticulum. Polycystin-2, along with TRPV4, forms mechano- and thermosensitive channels in cilium, regulating cilium length and mechanotransductive signaling.

Therapeutic significance:

Polycystin-2's involvement in Polycystic kidney disease 2 highlights its therapeutic significance. Understanding the role of Polycystin-2 could open doors to potential therapeutic strategies for treating this autosomal dominant disorder, characterized by the progressive formation of cysts in kidneys and potentially other organs, leading to end-stage renal disease.

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