Focused On-demand Library for Neutral ceramidase

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


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


We employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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
Receptor.AI
 
UPACC
Q9NR71

UPID:
ASAH2_HUMAN

ALTERNATIVE NAMES:
Acylsphingosine deacylase 2; BCDase; LCDase; N-acylsphingosine amidohydrolase 2; Non-lysosomal ceramidase

ALTERNATIVE UPACC:
Q9NR71; Q3KNU1; Q5SNT7; Q5SZP6; Q5SZP7; Q5T1D5; Q71ME6

BACKGROUND:
The enzyme Neutral ceramidase, also referred to as BCDase or LCDase, is integral to the regulation of sphingolipid ceramides, sphingosine, and sphingosine-1-phosphate levels. These bioactive lipids are essential for cellular functions such as proliferation, apoptosis, and differentiation. Neutral ceramidase's ability to catalyze both the breakdown and synthesis of ceramides positions it as a critical regulator in cellular signaling pathways.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Neutral ceramidase offers a promising avenue for the development of novel therapeutic approaches. Its central role in managing bioactive lipid levels makes it a compelling target for interventions aimed at diseases associated with sphingolipid dysregulation.

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