AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for ADP-ribose glycohydrolase OARD1

Available from Reaxense
Predicted by Alphafold

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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 is unique due to several crucial aspects:

  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

Q9Y530

UPID:

OARD1_HUMAN

Alternative names:

O-acetyl-ADP-ribose deacetylase 1; Terminal ADP-ribose protein glycohydrolase 1; [Protein ADP-ribosylglutamate] hydrolase OARD1

Alternative UPACC:

Q9Y530; A6NEK4; A8K4H4; Q96F23

Background:

ADP-ribose glycohydrolase OARD1, known alternatively as O-acetyl-ADP-ribose deacetylase 1, Terminal ADP-ribose protein glycohydrolase 1, and [Protein ADP-ribosylglutamate] hydrolase OARD1, plays a crucial role in cellular processes. It hydrolyzes ADP-ribose, acting on substrates like proteins ADP-ribosylated on glutamate and O-acetyl-ADP-D-ribose. OARD1 specifically acts as a glutamate mono-ADP-ribosylhydrolase, removing mono-ADP-ribose attached to glutamate residues on proteins. It does not act on poly-ADP-ribosylated proteins but can deacetylate O-acetyl-ADP ribose, a signaling molecule generated by the deacetylation of acetylated lysine residues in histones and other proteins.

Therapeutic significance:

Understanding the role of ADP-ribose glycohydrolase OARD1 could open doors to potential therapeutic strategies.

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