Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 utilise our cutting-edge, exclusive workflow to develop focused 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.


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
Q8N4P3

UPID:
MESH1_HUMAN

ALTERNATIVE NAMES:
HD domain-containing protein 3; Metazoan SpoT homolog 1; Penta-phosphate guanosine-3'-pyrophosphohydrolase

ALTERNATIVE UPACC:
Q8N4P3

BACKGROUND:
The protein Guanosine-3',5'-bis(diphosphate) 3'-pyrophosphohydrolase MESH1, with alternative names including HD domain-containing protein 3 and Metazoan SpoT homolog 1, is integral to the cellular response to nutrient deprivation. It functions as a ppGpp hydrolyzing enzyme, a critical component of the bacterial stringent response, enabling survival under starvation conditions.

THERAPEUTIC SIGNIFICANCE:
Exploring the function of Guanosine-3',5'-bis(diphosphate) 3'-pyrophosphohydrolase MESH1 offers a promising avenue for developing novel therapeutic approaches. Its key role in managing cellular responses to nutrient availability suggests its potential utility in treating metabolic disorders and diseases characterized by altered nutrient sensing.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.