Focused On-demand Library for Protein phosphatase 1E

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our high-tech, dedicated method is applied to construct targeted 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

Q8WY54

UPID:

PPM1E_HUMAN

Alternative names:

Ca(2+)/calmodulin-dependent protein kinase phosphatase N; CaMKP-nucleus; Partner of PIX 1; Partner of PIX-alpha

Alternative UPACC:

Q8WY54; A7E2X1; Q68DW1; Q7LAF3; Q9UPT0

Background:

Protein phosphatase 1E, also known as Ca(2+)/calmodulin-dependent protein kinase phosphatase N, CaMKP-nucleus, Partner of PIX 1, and Partner of PIX-alpha, plays a pivotal role in cellular processes. It inactivates multifunctional CaM kinases like CAMK4 and CAMK2, dephosphorylates and inactivates PAK, and is involved in the inhibition of actin fiber stress breakdown. Additionally, it contributes to morphological changes driven by TNK2/CDC42 and dephosphorylates PRKAA2.

Therapeutic significance:

Understanding the role of Protein phosphatase 1E could open doors to potential therapeutic strategies.