Focused On-demand Library for Tyrosine-protein phosphatase non-receptor type 18

Focused On-demand Libraries - Reaxense 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 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.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

We use our state-of-the-art dedicated workflow for designing focused 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 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

Q99952

UPID:

PTN18_HUMAN

Alternative names:

Brain-derived phosphatase

Alternative UPACC:

Q99952; B4E1E6; Q53P42

Background:

Tyrosine-protein phosphatase non-receptor type 18, also known as Brain-derived phosphatase, plays a pivotal role in cellular processes by differentially dephosphorylating autophosphorylated tyrosine kinases, which are notably overexpressed in tumor tissues. This enzyme's unique ability to modulate kinase activity positions it as a critical regulator in cellular signaling pathways.

Therapeutic significance:

Understanding the role of Tyrosine-protein phosphatase non-receptor type 18 could open doors to potential therapeutic strategies. Its involvement in the dephosphorylation of tyrosine kinases, key players in oncogenic signaling, highlights its potential as a target in cancer therapy, offering a promising avenue for the development of novel anticancer treatments.