Focused On-demand Library for Nucleoside diphosphate kinase, mitochondrial

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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 employ our advanced, specialised process to create targeted 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.

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

O00746

UPID:

NDKM_HUMAN

Alternative names:

Nucleoside diphosphate kinase D; nm23-H4

Alternative UPACC:

O00746; A2IDD0; Q5U0M9

Background:

Nucleoside diphosphate kinase, mitochondrial (NDK, mitochondrial), also known as nm23-H4, plays a pivotal role in nucleoside triphosphates synthesis excluding ATP. It employs a ping-pong mechanism for the transfer of gamma-phosphate, regulating intracellular nucleotide homeostasis. NDK's binding to cardiolipin on the mitochondrial inner membrane inhibits its activity, linking its function to mitochondrial respiration and ATP regeneration. Additionally, it influences GTP-loading on OPA1, suggesting a role in mitochondrial dynamics.

Therapeutic significance:

Understanding the role of Nucleoside diphosphate kinase, mitochondrial could open doors to potential therapeutic strategies.