Focused On-demand Library for Alpha-tubulin N-acetyltransferase 1

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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 Reaxense.


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.


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 stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
Q5SQI0

UPID:
ATAT_HUMAN

ALTERNATIVE NAMES:
Acetyltransferase mec-17 homolog

ALTERNATIVE UPACC:
Q5SQI0; A2AB28; Q3LIB0; Q5JP39; Q5JP40; Q5JP42; Q5SQI1; Q5SU03; Q86X42; Q8NDK9; Q9BRS1; Q9H8X5

BACKGROUND:
The enzyme Alpha-tubulin N-acetyltransferase 1, alternatively known as Acetyltransferase mec-17 homolog, is integral to the regulation of microtubule function through the acetylation of alpha-tubulin. This modification is essential for normal microtubule behavior, influencing processes such as directional cell movement and primary cilium assembly. The enzyme's activity is characterized by a preference for acetylating long/old microtubules, highlighting its role in cellular stability and structure.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Alpha-tubulin N-acetyltransferase 1 offers a promising avenue for the development of novel therapeutic approaches, particularly in diseases where microtubule function is compromised.

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