AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Lysosomal thioesterase PPT2

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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.

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

 Fig. 1. The sreening 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

Reaxense

upacc

Q9UMR5

UPID:

PPT2_HUMAN

Alternative names:

S-thioesterase G14

Alternative UPACC:

Q9UMR5; A2ABC9; A2ABD1; A2ARM7; A2BFH7; A2BFH9; A2BFI2; A8K9L4; B0S868; G8JLE1; O14799; Q0P6K0; Q5JP13; Q5JP14; Q5JQF0; Q5SSX4; Q5SSX5; Q5SSX6; Q5STJ4; Q5STJ5; Q5STJ6; Q6FI80; Q99945

Background:

Lysosomal thioesterase PPT2, also known as S-thioesterase G14, plays a crucial role in lipid metabolism by removing thioester-linked fatty acyl groups from various substrates, including S-palmitoyl-CoA. It exhibits a preference for acyl groups such as palmitic and myristic acid, showcasing its specificity towards short- and long-chain acyl substrates. Its unique structural design, however, limits its ability to remove palmitate from peptides or proteins.

Therapeutic significance:

Understanding the role of Lysosomal thioesterase PPT2 could open doors to potential therapeutic strategies. Its pivotal function in lipid metabolism highlights its importance in cellular processes and its potential impact on metabolic disorders.

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