Focused On-demand Library for Oxidized purine nucleoside triphosphate hydrolase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

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

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

P36639

UPID:

8ODP_HUMAN

Alternative names:

2-hydroxy-dATP diphosphatase; 7,8-dihydro-8-oxoguanine triphosphatase; 8-oxo-dGTPase; Methylated purine nucleoside triphosphate hydrolase; Nucleoside diphosphate-linked moiety X motif 1

Alternative UPACC:

P36639; A4D205; Q6LES7; Q6P0Y6; Q7Z7N6; Q8IV95; Q9UBM0; Q9UBM9

Background:

Oxidized purine nucleoside triphosphate hydrolase, known by alternative names such as 2-hydroxy-dATP diphosphatase and 8-oxo-dGTPase, plays a crucial role in maintaining the integrity of the DNA. It sanitizes the nucleotide pool by hydrolyzing oxidized purine nucleosides, thus preventing their incorporation into DNA and averting potential mutations.

Therapeutic significance:

Understanding the role of Oxidized purine nucleoside triphosphate hydrolase could open doors to potential therapeutic strategies. Its ability to prevent the integration of damaged nucleotides into DNA highlights its significance in maintaining genomic stability, a cornerstone in the prevention and treatment of various genetic disorders.