Focused On-demand Library for Dual specificity protein phosphatase CDC14B

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


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.


Our library distinguishes itself through several key aspects:


  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.

  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.

  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.

  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
O60729

UPID:
CC14B_HUMAN

ALTERNATIVE NAMES:
CDC14 cell division cycle 14 homolog B

ALTERNATIVE UPACC:
O60729; A6N5X8; A8MQ20; B1AL31; B1AL32; O43183; O60730; Q5JU08

BACKGROUND:
The Dual specificity protein phosphatase CDC14B, alternatively named CDC14 cell division cycle 14 homolog B, is integral to the cellular response to DNA damage. It ensures the proper regulation of the G2 DNA damage checkpoint through the dephosphorylation of key proteins such as FZR1/CDH1 and SIRT2, facilitating the activation of the APC/C complex. This activation is crucial for the ubiquitination and subsequent degradation of PLK1, thereby halting the cell cycle progression into mitosis and ensuring genomic stability.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Dual specificity protein phosphatase CDC14B unveils potential avenues for the development of novel therapeutic interventions.

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