Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by Reaxense.


The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.


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 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 distinguishes itself through several key aspects:


  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.

  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.

  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.

  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.


PARTNER
Receptor.AI
 
UPACC
Q8NEJ0

UPID:
DUS18_HUMAN

ALTERNATIVE NAMES:
Low molecular weight dual specificity phosphatase 20

ALTERNATIVE UPACC:
Q8NEJ0; B3KPA4

BACKGROUND:
The enzyme Dual specificity protein phosphatase 18, alternatively known as Low molecular weight dual specificity phosphatase 20, is pivotal in the dephosphorylation of MAPK peptides, favoring phosphotyrosine and diphosphorylated forms. Its activity on p-nitrophenyl phosphate (pNPP) in vitro underscores its potential in biochemical pathways.

THERAPEUTIC SIGNIFICANCE:
Exploring the functionalities of Dual specificity protein phosphatase 18 offers a promising avenue for the development of novel therapeutic interventions. Its critical role in dephosphorylating key signaling molecules makes it a valuable target for designing drugs that could modulate disease-related pathways.

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