Focused On-demand Library for Dual specificity protein phosphatase CDC14B

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner 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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening 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.

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

Reaxense

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:

Dual specificity protein phosphatase CDC14B, also known as CDC14 cell division cycle 14 homolog B, plays a pivotal role in the DNA damage response. It acts as an essential regulator of the G2 DNA damage checkpoint by dephosphorylating FZR1/CDH1, a crucial activator of the anaphase promoting complex/cyclosome (APC/C), and SIRT2 around early anaphase. This action activates the APC/C, leading to the ubiquitination of PLK1 and preventing entry into mitosis, with a preference for proteins modified by proline-directed kinases.

Therapeutic significance:

Understanding the role of Dual specificity protein phosphatase CDC14B could open doors to potential therapeutic strategies.