Focused On-demand Library for cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A

Details

Focused On-demand Libraries - Receptor.AI 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 pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by 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 enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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
Receptor.AI
 
UPACC
Q14432

UPID:
PDE3A_HUMAN

ALTERNATIVE NAMES:
Cyclic GMP-inhibited phosphodiesterase A; cGMP-inhibited cAMP phosphodiesterase

ALTERNATIVE UPACC:
Q14432; O60865; Q13348; Q17RD1

BACKGROUND:
The enzyme cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A, with alternative names Cyclic GMP-inhibited phosphodiesterase A and cGMP-inhibited cAMP phosphodiesterase, is integral to modulating cellular levels of cAMP and cGMP. These second messengers are key to numerous physiological pathways. Interestingly, the enzyme also affects cUMP levels and participates in an estrogen-induced apoptotic signaling pathway, crucial for tissue remodeling in estrogen-rich environments.

THERAPEUTIC SIGNIFICANCE:
Given its critical role in Hypertension and brachydactyly syndrome, a condition marked by life-threatening hypertension and skeletal abnormalities, targeting cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A offers a promising avenue for therapeutic intervention. Exploring its function further could unveil innovative treatments for this and potentially other cardiovascular and skeletal diseases.

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