AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Diamine acetyltransferase 1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

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.

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

 Fig. 1. The sreening 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.

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

P21673

UPID:

SAT1_HUMAN

Alternative names:

Polyamine N-acetyltransferase 1; Putrescine acetyltransferase; Spermidine/spermine N(1)-acetyltransferase 1

Alternative UPACC:

P21673; Q6ICU9

Background:

Diamine acetyltransferase 1, also known as Polyamine N-acetyltransferase 1, plays a pivotal role in cellular functions by catalyzing the acetylation of polyamines. Its activity is crucial for regulating the intracellular concentration of polyamines, impacting cell growth and proliferation. The enzyme exhibits substrate specificity, with a preference for norspermidine and spermidine, and is also capable of acting on 1,3-diaminopropane and 1,5-diaminopentane.

Therapeutic significance:

Understanding the role of Diamine acetyltransferase 1 could open doors to potential therapeutic strategies. Its involvement in the fine-tuning of polyamine levels and transport suggests a significant impact on cellular homeostasis and disease mechanisms.

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