Focused On-demand Library for 8-oxo-dGDP phosphatase NUDT18

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

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

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

Q6ZVK8

UPID:

NUD18_HUMAN

Alternative names:

2-hydroxy-dADP phosphatase; 7,8-dihydro-8-oxoguanine phosphatase; MutT homolog 3; Nucleoside diphosphate-linked moiety X motif 18

Alternative UPACC:

Q6ZVK8; Q8IZ75; Q9H687

Background:

8-oxo-dGDP phosphatase NUDT18, also known as 2-hydroxy-dADP phosphatase, 7,8-dihydro-8-oxoguanine phosphatase, and MutT homolog 3, plays a crucial role in cellular defense against oxidative stress. It specifically mediates the hydrolysis of oxidized nucleoside diphosphate derivatives, including 8-oxo-Gua-containing deoxyribo- and ribonucleoside diphosphates, to their monophosphates, thus preventing the incorporation of oxidized guanine nucleotides into DNA and RNA.

Therapeutic significance:

Understanding the role of 8-oxo-dGDP phosphatase NUDT18 could open doors to potential therapeutic strategies, particularly in diseases where oxidative stress plays a key role.