Focused On-demand Library for Protein phosphatase 1D

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


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

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

PARTNER
Receptor.AI
 
UPACC
O15297

UPID:
PPM1D_HUMAN

ALTERNATIVE NAMES:
Protein phosphatase 2C isoform delta; Protein phosphatase magnesium-dependent 1 delta; p53-induced protein phosphatase 1

ALTERNATIVE UPACC:
O15297; Q53XP4; Q6P991; Q8IVR6

BACKGROUND:
The Protein phosphatase 1D, known alternatively as Protein phosphatase magnesium-dependent 1 delta, is integral to the negative regulation of p53 expression and plays a key role in cell cycle progression by dephosphorylating 'Ser-15' of TP53 and 'Ser-345' of CHEK1. Its activity is essential for the functional inactivation of these proteins and for MAPK14 dephosphorylation, underscoring its importance in cell signaling pathways and genome integrity maintenance.

THERAPEUTIC SIGNIFICANCE:
Protein phosphatase 1D's involvement in diseases such as Jansen-de Vries syndrome, breast cancer, and ovarian cancer underscores its therapeutic significance. By elucidating the protein's function and its role in these diseases, new pathways for therapeutic strategies can be uncovered, offering hope for targeted treatments and improved patient outcomes in these complex conditions.

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