AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Sphingomyelin phosphodiesterase

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.

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.

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

 Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

Our library is unique due to several crucial aspects:

  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

P17405

UPID:

ASM_HUMAN

Alternative names:

Acid sphingomyelinase

Alternative UPACC:

P17405; A8K8M3; E9PKS3; P17406; Q13811; Q16837; Q16841

Background:

Sphingomyelin phosphodiesterase, also known as Acid sphingomyelinase, plays a pivotal role in converting sphingomyelin to ceramide within lysosomes and has a significant function in cholesterol export from intraendolysosomal membranes. This enzyme exists in two forms: one targeted to the endolysosomal compartment and another secreted extracellularly, which is crucial for plasma membrane repair and host defense mechanisms.

Therapeutic significance:

The enzyme's dysfunction is linked to Niemann-Pick disease types A and B, lysosomal storage disorders characterized by sphingomyelin accumulation leading to severe neurodegenerative and visceral symptoms. Understanding the enzyme's role could pave the way for innovative treatments targeting these genetic disorders.

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