Focused On-demand Library for Nucleotide triphosphate diphosphatase NUDT15

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated 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.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

Q9NV35

UPID:

NUD15_HUMAN

Alternative names:

MutT homolog 2; Nucleoside diphosphate-linked moiety X motif 15; Nucleoside diphosphate-linked to another moiety X hydrolase 15

Alternative UPACC:

Q9NV35; A2RUR6; Q32Q27; Q6P2C9

Background:

Nucleotide triphosphate diphosphatase NUDT15, also known as MutT homolog 2, plays a crucial role in cellular processes by hydrolyzing nucleoside triphosphates and their oxidized forms. It is involved in the hydrolysis of dGTP, dTTP, dCTP, and thiopurine derivatives, indicating its potential in DNA synthesis and cell cycle progression. NUDT15's ability to sanitize oxidatively damaged nucleosides and stabilize PCNA underscores its multifaceted role in maintaining genomic integrity.

Therapeutic significance:

Understanding the role of Nucleotide triphosphate diphosphatase NUDT15 could open doors to potential therapeutic strategies. Its involvement in the catabolism of thiopurine drugs and DNA synthesis presents a unique opportunity for targeting in drug discovery, especially in conditions where DNA repair and synthesis pathways are compromised.