Focused On-demand Library for cAMP-specific 3',5'-cyclic phosphodiesterase 4D

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

We utilise our cutting-edge, exclusive workflow to develop 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.

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

Q08499

UPID:

PDE4D_HUMAN

Alternative names:

DPDE3; PDE43

Alternative UPACC:

Q08499; O43433; Q13549; Q13550; Q13551; Q7Z2L8; Q8IV84; Q8IVA9; Q8IVD2; Q8IVD3; Q96HL4; Q9HCX7

Background:

The cAMP-specific 3',5'-cyclic phosphodiesterase 4D, known by its alternative names DPDE3 and PDE43, plays a crucial role in cellular processes by hydrolyzing cAMP, a pivotal second messenger in numerous physiological pathways. This enzyme's activity is fundamental in regulating various aspects of cellular function, including energy balance, cell proliferation, and signal transduction.

Therapeutic significance:

Acrodysostosis 2, a complex disorder involving skeletal, endocrine, and neurological abnormalities, is directly linked to mutations affecting this protein. Understanding the role of cAMP-specific 3',5'-cyclic phosphodiesterase 4D could open doors to potential therapeutic strategies for managing not only Acrodysostosis 2 but also other conditions where cAMP signaling is disrupted.