Focused On-demand Library for Nucleoside diphosphate kinase 6

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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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.

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

O75414

UPID:

NDK6_HUMAN

Alternative names:

Inhibitor of p53-induced apoptosis-alpha; nm23-H6

Alternative UPACC:

O75414; B4DGW7; B4DM99; Q53HM5; Q96E73; Q9BQ63

Background:

Nucleoside diphosphate kinase 6 (NDPK6), also known as Inhibitor of p53-induced apoptosis-alpha and nm23-H6, plays a crucial role in the synthesis of nucleoside triphosphates other than ATP. It employs a ping-pong mechanism, transferring the ATP gamma phosphate to the NDP beta phosphate, facilitated by a phosphorylated active-site intermediate.

Therapeutic significance:

Understanding the role of Nucleoside diphosphate kinase 6 could open doors to potential therapeutic strategies, particularly in the modulation of p53-induced apoptosis, a pathway critical in cancer biology.