Focused On-demand Libraries - Receptor.AI 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.


Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by Reaxense.


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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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
Receptor.AI
 
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:
The enzyme ADP-ribose glycohydrolase OARD1, with alternative names such as O-acetyl-ADP-ribose deacetylase 1 and Terminal ADP-ribose protein glycohydrolase 1, is pivotal in modulating cellular functions. It specializes in hydrolyzing ADP-ribose and acts on various substrates, including proteins ADP-ribosylated on glutamate. OARD1's unique activity as a glutamate mono-ADP-ribosylhydrolase facilitates the removal of mono-ADP-ribose from glutamate residues, a crucial step not applicable to poly-ADP-ribosylated proteins. Additionally, it plays a significant role in the deacetylation of O-acetyl-ADP ribose, influencing signaling pathways through the modification 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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