Focused On-demand Libraries - Receptor.AI 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.


Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by 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 employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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
Receptor.AI
 
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:
Neutral sphingomyelinase 3, with its alternative name Sphingomyelin phosphodiesterase 4, catalyzes the critical step of sphingomyelin hydrolysis in cell membranes. This action is essential for the balance of membrane sphingolipids, influencing membrane structure and function, as well as endoplasmic reticulum organization. The protein's role extends to enhancing cell apoptosis in response to DNA damage and facilitating TNF-induced oxidant production in muscles.

THERAPEUTIC SIGNIFICANCE:
The association of Sphingomyelin phosphodiesterase 4 with a neurodevelopmental disorder characterized by microcephaly, arthrogryposis, and brain anomalies highlights its potential as a target for therapeutic development. Exploring the functions of this protein could lead to groundbreaking treatments for this debilitating disease.

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