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

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's 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.