Focused On-demand Library for M-phase inducer phosphatase 3

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

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
Receptor.AI
 
UPACC
P30307

UPID:
MPIP3_HUMAN

ALTERNATIVE NAMES:
Dual specificity phosphatase Cdc25C

ALTERNATIVE UPACC:
P30307; D3DQB8; Q96PL3; Q9H168; Q9H2E8; Q9H2E9; Q9H2F1

BACKGROUND:
The protein known as Dual specificity phosphatase Cdc25C, or M-phase inducer phosphatase 3, is crucial for cell cycle progression. It acts as a tyrosine protein phosphatase, dephosphorylating CDK1 to activate its kinase activity, thereby facilitating the transition from G2 phase to prophase in a dosage-dependent manner.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Dual specificity phosphatase Cdc25C offers insights into novel therapeutic approaches. Given its essential role in mitotic control, targeting this protein could provide avenues for treating conditions associated with abnormal cell growth.

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