Focused On-demand Library for Ectonucleotide pyrophosphatase/phosphodiesterase family member 1

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.

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.

We employ our advanced, specialised process to create targeted 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.

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

P22413

UPID:

ENPP1_HUMAN

Alternative names:

Membrane component chromosome 6 surface marker 1; Phosphodiesterase I/nucleotide pyrophosphatase 1; Plasma-cell membrane glycoprotein PC-1

Alternative UPACC:

P22413; Q5T9R6; Q9NPZ3; Q9P1P6; Q9UP61; Q9Y6K3

Background:

Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (ENPP1), also known as Membrane component chromosome 6 surface marker 1, plays a pivotal role in bone mineralization and soft tissue calcification. This enzyme regulates pyrophosphate levels, crucial for preventing hydroxyapatite crystal growth in tissues. ENPP1's ability to hydrolyze ATP and other nucleotides, alongside its involvement in insulin sensitivity and melanogenesis, underscores its multifaceted biological functions.

Therapeutic significance:

ENPP1's association with diseases such as Ossification of the posterior longitudinal ligament of the spine, Arterial calcification of infancy, Type 2 diabetes mellitus, Hypophosphatemic rickets, and Cole disease highlights its therapeutic potential. Understanding ENPP1's role could pave the way for innovative treatments targeting these conditions, especially in managing calcification disorders and metabolic syndromes.