Focused On-demand Library for Palmitoyl-protein thioesterase 1

Details

Focused On-demand Libraries - Receptor.AI 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.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are 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.


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


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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
P50897

UPID:
PPT1_HUMAN

ALTERNATIVE NAMES:
Palmitoyl-protein hydrolase 1

ALTERNATIVE UPACC:
P50897; B4DY24; Q6FGQ4

BACKGROUND:
The enzyme Palmitoyl-protein thioesterase 1, alternatively named Palmitoyl-protein hydrolase 1, is instrumental in the lysosomal degradation pathway. It specifically targets thioester-linked fatty acyl groups on modified cysteine residues within proteins, favoring those with acyl chain lengths between 14 to 18 carbons. This specificity underscores its essential role in cellular processes and lysosomal function.

THERAPEUTIC SIGNIFICANCE:
The significance of Palmitoyl-protein thioesterase 1 extends to its involvement in Ceroid lipofuscinosis, neuronal, 1, a neurodegenerative disorder with symptoms ranging from seizures to visual loss. The disease is linked to variants in the PPT1 gene, highlighting the enzyme's potential as a target for therapeutic intervention. The exploration of PPT1's function and its pathological mutations opens doors to potential therapeutic strategies.

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.