AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Dual specificity protein phosphatase 1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 our associate Reaxense.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

We employ our advanced, specialised process to create targeted libraries for enzymes.

 Fig. 1. The sreening 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

Reaxense

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:

Dual specificity protein phosphatase 1 (DSP1), also known as Mitogen-activated protein kinase phosphatase 1 and Protein-tyrosine phosphatase CL100, plays a pivotal role in cellular processes by dephosphorylating MAP kinase MAPK1/ERK2. This action regulates the kinase's activity during the meiotic cell cycle, highlighting its critical function in cell division and signaling.

Therapeutic significance:

Understanding the role of Dual specificity protein phosphatase 1 could open doors to potential therapeutic strategies. Its involvement in key signaling pathways suggests its potential as a target in diseases where these pathways are dysregulated.

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