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.


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

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.


Several key aspects differentiate our library:


  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.

  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.

  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.

  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.


PARTNER
Receptor.AI
 
UPACC
P51452

UPID:
DUS3_HUMAN

ALTERNATIVE NAMES:
Dual specificity protein phosphatase VHR; Vaccinia H1-related phosphatase

ALTERNATIVE UPACC:
P51452; D3DX45; Q5U0J1; Q8IYJ9

BACKGROUND:
The protein known as Dual specificity protein phosphatase 3, or VHR, is distinguished by its ability to act on both tyrosine-protein phosphate and serine-protein phosphate, with a pronounced preference for the former. This specificity enables it to effectively dephosphorylate and neutralize ERK1 and ERK2, which are vital for the regulation of various cellular processes.

THERAPEUTIC SIGNIFICANCE:
The exploration of Dual specificity protein phosphatase 3's function offers a promising avenue for the development of novel therapeutic approaches. Given its significant role in controlling the activity of ERK1 and ERK2, critical for cell growth and differentiation, targeting this protein could provide new strategies for treating related pathologies.

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