Focused On-demand Library for Arylamine N-acetyltransferase 2

Focused On-demand Libraries - Receptor.AI 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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


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


 

Fig. 1. The screening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.


Several key aspects differentiate our library:


  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.

  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.

  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.

  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

PARTNER
Receptor.AI
 
UPACC
P11245

UPID:
ARY2_HUMAN

ALTERNATIVE NAMES:
Arylamide acetylase 2; N-acetyltransferase type 2; Polymorphic arylamine N-acetyltransferase

ALTERNATIVE UPACC:
P11245; O43637; O60654; O60655; Q13146; Q16697; Q2MLE4; Q2MLF5; Q2MLG8; Q2MLJ6; Q2MLK4; Q2MLK6; Q2MLN7; Q6LET4; Q86XS0; Q86XS1; Q96KY8; Q96T64; Q96T65; Q9H220

BACKGROUND:
The enzyme Arylamine N-acetyltransferase 2, also referred to as Arylamide acetylase 2, N-acetyltransferase type 2, and Polymorphic arylamine N-acetyltransferase, is pivotal in metabolizing a wide range of hydrazine and arylamine drugs. This enzyme's activity includes the acetylation of various substrates, playing a key role in the metabolic processing of potential carcinogens.

THERAPEUTIC SIGNIFICANCE:
Exploring the functionalities of Arylamine N-acetyltransferase 2 offers a pathway to innovative therapeutic approaches. Its critical function in the metabolism of drugs and activation of carcinogens positions it as a significant target in the development of new drug therapies and cancer prevention strategies.

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