Focused On-demand Library for Nucleoside diphosphate kinase A

Available from Reaxense
Predicted by Alphafold

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

 Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Our library stands out due to several important features:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.







Alternative names:

Granzyme A-activated DNase; Metastasis inhibition factor nm23; NM23-H1; Tumor metastatic process-associated protein

Alternative UPACC:

P15531; Q6FGK3; Q86XQ2; Q9UDJ6


Nucleoside diphosphate kinase A (NDPK A), also known as NM23-H1, plays a pivotal role in the synthesis of nucleoside triphosphates, excluding ATP. It exhibits a broad spectrum of activities, including nucleoside-diphosphate kinase and serine/threonine-specific protein kinase functions. NM23-H1 is crucial for processes such as cell proliferation, differentiation, and neural development. It also participates in GZMA-mediated cell death, enhancing DNA damage alongside TREX1.

Therapeutic significance:

Understanding the role of Nucleoside diphosphate kinase A could open doors to potential therapeutic strategies. Its involvement in critical cellular processes and neural development positions it as a key target for drug discovery efforts aimed at treating a wide range of conditions.

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