Focused On-demand Library for Putative lipoyltransferase 2, mitochondrial

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 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

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.


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
A6NK58

UPID:
LIPT2_HUMAN

ALTERNATIVE NAMES:
Lipoate-protein ligase B; Lipoyl/octanoyl transferase; Octanoyl-[acyl-carrier-protein]-protein N-octanoyltransferase

ALTERNATIVE UPACC:
A6NK58

BACKGROUND:
The enzyme Putative lipoyltransferase 2, mitochondrial, known alternatively as Lipoyl/octanoyl transferase, is integral to mitochondrial function. It transfers octanoic acid from octanoyl-acyl-carrier-protein to lipoate-dependent enzymes, which are crucial for oxidative processes within the cell. This action is vital for the proper functioning of the mitochondrial energy metabolism.

THERAPEUTIC SIGNIFICANCE:
Linked to a severe metabolic disorder in neonates characterized by encephalopathy, lactic acidosis, and brain abnormalities, the study of Putative lipoyltransferase 2 is critical. Understanding its role could lead to breakthroughs in treating or managing this life-threatening disease.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.