Focused On-demand Library for Glycerol-3-phosphate phosphatase

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.

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

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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening 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 stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

A6NDG6

UPID:

PGP_HUMAN

Alternative names:

Aspartate-based ubiquitous Mg(2+)-dependent phosphatase; Phosphoglycolate phosphatase

Alternative UPACC:

A6NDG6

Background:

Glycerol-3-phosphate phosphatase plays a pivotal role in metabolic processes, hydrolyzing glycerol-3-phosphate into glycerol, thus regulating glucose, lipid, and energy metabolism. Known alternatively as Aspartate-based ubiquitous Mg(2+)-dependent phosphatase and Phosphoglycolate phosphatase, it exhibits diverse enzymatic activities, including 2-phosphoglycolate phosphatase and tyrosine-protein phosphatase activities, alongside phosphatase activity towards ADP, ATP, GDP, and GTP.

Therapeutic significance:

Understanding the role of Glycerol-3-phosphate phosphatase could open doors to potential therapeutic strategies, offering insights into metabolic regulation and energy homeostasis.