Focused On-demand Library for Omega-hydroxyceramide transacylase

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


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 utilise our cutting-edge, exclusive workflow to develop 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
Q8N8W4

UPID:
PLPL1_HUMAN

ALTERNATIVE NAMES:
Patatin-like phospholipase domain-containing protein 1

ALTERNATIVE UPACC:
Q8N8W4; A3RMU3; J3JS20; Q2A6N1; Q3SY95; Q3SY96; Q5R3L2

BACKGROUND:
The enzyme Omega-hydroxyceramide transacylase, known alternatively as Patatin-like phospholipase domain-containing protein 1, is pivotal in the synthesis of omega-O-acylceramides. These lipids, crucial for skin barrier integrity, support the formation of lipid lamellae and the cornified lipid envelope in the stratum corneum, facilitating proper epidermal barrier function and aiding in keratinocyte differentiation.

THERAPEUTIC SIGNIFICANCE:
Given its critical role in the pathogenesis of autosomal recessive congenital ichthyosis, targeting Omega-hydroxyceramide transacylase offers a promising avenue for developing treatments for this and potentially other related skin conditions. The enzyme's function in skin health underscores the potential for novel therapeutic interventions.

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