Focused On-demand Library for Dual specificity protein phosphatase 19

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.


The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


We use our state-of-the-art dedicated workflow for designing 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.


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
Q8WTR2

UPID:
DUS19_HUMAN

ALTERNATIVE NAMES:
Dual specificity phosphatase TS-DSP1; Low molecular weight dual specificity phosphatase 3; Protein phosphatase SKRP1; Stress-activated protein kinase pathway-regulating phosphatase 1

ALTERNATIVE UPACC:
Q8WTR2; B2RA79; Q547H4; Q8WYN4

BACKGROUND:
The enzyme Dual specificity protein phosphatase 19, with alternative names such as Dual specificity phosphatase TS-DSP1 and Low molecular weight dual specificity phosphatase 3, plays a crucial role in cellular processes by targeting Ser/Thr and Tyr residues. This dual specificity enables it to act as a versatile modulator of signaling pathways, impacting various cellular functions.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Dual specificity protein phosphatase 19 holds promise for uncovering new therapeutic avenues. Given its central role in regulating critical signaling mechanisms, interventions targeting DUSP19 could lead to innovative treatments for conditions associated with signaling pathway abnormalities.

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