AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Arylacetamide deacetylase

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

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

 Fig. 1. The sreening 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

Reaxense

upacc

P22760

UPID:

AAAD_HUMAN

Alternative names:

-

Alternative UPACC:

P22760; A8K3L3; D3DNJ6; Q8N1A9

Background:

Arylacetamide deacetylase, identified by the accession number P22760, plays a crucial role in metabolic processes within the liver. It exhibits cellular triglyceride lipase activity, contributing to the hydrolysis of triglycerides into fatty acids, essential for very low-density lipoprotein assembly. Additionally, it possesses serine esterase activity and is involved in the deacetylation of arylacetamide substrates, including xenobiotic compounds and procarcinogens, thereby increasing their toxicity.

Therapeutic significance:

Understanding the role of Arylacetamide deacetylase could open doors to potential therapeutic strategies. Its involvement in lipid metabolism and detoxification processes makes it a promising target for addressing liver diseases and managing the effects of xenobiotic compounds.

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