AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Palmitoyl-protein thioesterase 1

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 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 our associate Reaxense.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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

P50897

UPID:

PPT1_HUMAN

Alternative names:

Palmitoyl-protein hydrolase 1

Alternative UPACC:

P50897; B4DY24; Q6FGQ4

Background:

Palmitoyl-protein thioesterase 1 (PPT1), also known as Palmitoyl-protein hydrolase 1, plays a crucial role in lysosomal degradation by removing thioester-linked fatty acyl groups such as palmitate from modified cysteine residues in proteins or peptides. It shows preference for acyl chain lengths of 14 to 18 carbons. This enzyme's activity is vital for the maintenance of cellular homeostasis and the prevention of lysosomal storage diseases.

Therapeutic significance:

PPT1 is directly implicated in Ceroid lipofuscinosis, neuronal, 1, a form of neuronal ceroid lipofuscinosis characterized by seizures, dementia, visual loss, and cerebral atrophy. The disease's progression is marked by the accumulation of autofluorescent liposomal material, with PPT1 variants affecting its onset. Understanding the role of PPT1 could lead to novel therapeutic strategies for this debilitating condition.

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