Focused On-demand Library for Exopolyphosphatase PRUNE1

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.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

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

Fig. 1. The sreening 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.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

Q86TP1

UPID:

PRUN1_HUMAN

Alternative names:

Drosophila-related expressed sequence 17; HTcD37; Protein prune homolog 1

Alternative UPACC:

Q86TP1; B2RCH8; B4DFL7; Q5SZF9; Q659E5; Q6P4E0; Q8N654; Q96JU5; Q9C071; Q9C072; Q9UIV0

Background:

Exopolyphosphatase PRUNE1, also known as Drosophila-related expressed sequence 17, HTcD37, and Protein prune homolog 1, is a phosphodiesterase with higher activity toward cAMP than cGMP. It plays a pivotal role in cell proliferation, migration, differentiation, and acts as a negative regulator of NME1. Additionally, PRUNE1 is involved in neurogenesis and microtubule polymerization regulation.

Therapeutic significance:

PRUNE1's mutation is linked to Neurodevelopmental disorder with microcephaly, hypotonia, and variable brain anomalies, a condition characterized by primary microcephaly, profound developmental delay, and severe intellectual disability. Understanding the role of PRUNE1 could open doors to potential therapeutic strategies for this disorder.