Focused On-demand Library for ADP-ribose glycohydrolase MACROD2

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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 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.

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

Fig. 1. The sreening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.

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

A1Z1Q3

UPID:

MACD2_HUMAN

Alternative names:

MACRO domain-containing protein 2; O-acetyl-ADP-ribose deacetylase MACROD2; [Protein ADP-ribosylaspartate] hydrolase MACROD2; [Protein ADP-ribosylglutamate] hydrolase MACROD2

Alternative UPACC:

A1Z1Q3; A6NFF7; B0QZ39; B3KWV0; Q0P6D5; Q495E0; Q5W199; Q6ZN71

Background:

ADP-ribose glycohydrolase MACROD2 plays a crucial role in cellular processes by removing ADP-ribose from aspartate and glutamate residues in proteins. This specificity towards mono-ADP-ribosylated proteins, excluding poly-ADP-ribosylated variants, highlights its unique function. Additionally, MACROD2's ability to deacetylate O-acetyl-ADP ribose, a key signaling molecule, underscores its importance in the regulation of protein acetylation and cellular signaling pathways.

Therapeutic significance:

Understanding the role of ADP-ribose glycohydrolase MACROD2 could open doors to potential therapeutic strategies. Its involvement in critical cellular processes and signaling pathways makes it a promising target for drug discovery, aiming to modulate its activity for therapeutic benefits.