AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Sphingomyelin phosphodiesterase 4

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.

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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

 Fig. 1. The sreening 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

Reaxense

upacc

Q9NXE4

UPID:

NSMA3_HUMAN

Alternative names:

Neutral sphingomyelinase 3; Neutral sphingomyelinase III

Alternative UPACC:

Q9NXE4; B1PBA3; B4DM23; B4DQ31; B4DRB8; B4DWK7; B4E0L6; E7ESA2; E9PCE6; Q6FI76; Q6P1P7; Q6ZT43; Q9H0M2; Q9NW20; Q9NWL2; Q9P2C9

Background:

Sphingomyelin phosphodiesterase 4, also known as Neutral sphingomyelinase 3, plays a crucial role in the hydrolysis of membrane sphingomyelin, producing phosphorylcholine and ceramide. This process is vital for maintaining membrane sphingolipid homeostasis, membrane integrity, and proper endoplasmic reticulum organization. Additionally, it contributes to cell sensitivity to DNA damage-induced apoptosis and mediates TNF-stimulated oxidant production in skeletal muscle.

Therapeutic significance:

Given its involvement in Neurodevelopmental disorder with microcephaly, arthrogryposis, and structural brain anomalies, targeting Sphingomyelin phosphodiesterase 4 could offer a novel approach for therapeutic intervention in this severe condition. Understanding the role of this protein could open doors to potential therapeutic strategies.

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