Focused On-demand Library for Oxidized purine nucleoside triphosphate hydrolase

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.

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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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

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.