Focused On-demand Library for Protein phosphatase 1D

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.

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

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.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

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:

Protein phosphatase 1D, also known as Protein phosphatase 2C isoform delta, plays a pivotal role in cellular processes by negatively regulating p53 expression and ensuring the relief of p53-dependent cell cycle arrest. It functions by dephosphorylating key proteins such as TP53 and CHEK1, contributing to their inactivation, and mediates MAPK14 dephosphorylation. Additionally, it is crucial in maintaining genome integrity through global heterochromatin silencing.

Therapeutic significance:

Given its involvement in Jansen-de Vries syndrome, breast cancer, and ovarian cancer, Protein phosphatase 1D represents a significant target for therapeutic intervention. Understanding its regulatory mechanisms offers a promising avenue for developing treatments aimed at these conditions, highlighting the protein's potential in drug discovery and cancer therapy.