Focused On-demand Library for ADP-sugar pyrophosphatase

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.

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.

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

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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

Q9UKK9

UPID:

NUDT5_HUMAN

Alternative names:

8-oxo-dGDP phosphatase; Nuclear ATP-synthesis protein NUDIX5; Nucleoside diphosphate-linked moiety X motif 5; YSA1H

Alternative UPACC:

Q9UKK9; A8K516; Q6IAG0; Q9UH49

Background:

ADP-sugar pyrophosphatase, also known as Nuclear ATP-synthesis protein NUDIX5, plays a crucial role in cellular metabolism. It acts as an enzyme with dual functions: in the absence of diphosphate, it serves as an ADP-sugar pyrophosphatase, hydrolyzing various modified nucleoside diphosphates. Conversely, in the presence of diphosphate, it catalyzes the synthesis of ATP, particularly in the nucleus, facilitating extensive chromatin remodeling events that are energy-intensive.

Therapeutic significance:

Understanding the role of ADP-sugar pyrophosphatase could open doors to potential therapeutic strategies. Its involvement in ATP synthesis and chromatin remodeling highlights its importance in cellular energy management and gene expression regulation, making it a target of interest in the development of treatments for diseases where these processes are disrupted.