Focused On-demand Library for Dual specificity protein phosphatase 1

Details

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.


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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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
P28562

UPID:
DUS1_HUMAN

ALTERNATIVE NAMES:
Dual specificity protein phosphatase hVH1; Mitogen-activated protein kinase phosphatase 1; Protein-tyrosine phosphatase CL100

ALTERNATIVE UPACC:
P28562; D3DQL9; Q2V508

BACKGROUND:
The protein Dual specificity protein phosphatase 1, with alternative names such as Dual specificity protein phosphatase hVH1 and Mitogen-activated protein kinase phosphatase 1, is crucial for regulating MAP kinase MAPK1/ERK2 activity. By dephosphorylating MAPK1/ERK2 on 'Thr-183' and 'Tyr-185', it plays an essential role in controlling the meiotic cell cycle.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Dual specificity protein phosphatase 1 offers a promising avenue for developing novel therapeutic approaches. Its key role in modulating signaling pathways central to cell cycle regulation positions it as a potential target in therapeutic research.

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