Focused On-demand Library for Spermine synthase

Details

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.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by Reaxense.


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.


We use our state-of-the-art dedicated workflow for designing 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.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

PARTNER
Receptor.AI
 
UPACC
P52788

UPID:
SPSY_HUMAN

ALTERNATIVE NAMES:
Spermidine aminopropyltransferase

ALTERNATIVE UPACC:
P52788; A6NHA7; A6NI34; B2R9M0; O00544; Q9UQS1

BACKGROUND:
Spermine synthase functions as a key enzyme in the polyamine pathway, facilitating the conversion of spermidine into spermine. This enzymatic activity is vital for maintaining cellular homeostasis and supporting cell proliferation and differentiation.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Spermine synthase could open doors to potential therapeutic strategies. Its direct involvement in Intellectual developmental disorder, X-linked, syndromic, Snyder-Robinson type, characterized by a unique clinical spectrum, positions it as a critical target for drug discovery efforts.

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