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.


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 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.


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
Q99518

UPID:
FMO2_HUMAN

ALTERNATIVE NAMES:
Dimethylaniline oxidase 2; FMO 1B1; Pulmonary flavin-containing monooxygenase 2

ALTERNATIVE UPACC:
Q99518; Q5EBX4; Q86U73; Q9BRX1

BACKGROUND:
The enzyme Flavin-containing monooxygenase 2, with alternative names such as Dimethylaniline oxidase 2 and FMO 1B1, is pivotal in the detoxification and metabolic processing of numerous xenobiotics. Its ability to catalyze the S-oxygenation of thioether-containing compounds, including therapeutic drugs like thiacetazone and ethionamide, as well as organophosphate insecticides, highlights its critical function in xenobiotic metabolism. This enzyme's activity is essential for the conversion of these compounds into more water-soluble forms, facilitating their excretion.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Flavin-containing monooxygenase 2 could open doors to potential therapeutic strategies.

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