Focused On-demand Library for Nucleoside diphosphate kinase A

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 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.

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 top-notch dedicated system is used to design specialised 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 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.

partner

Reaxense

upacc

P15531

UPID:

NDKA_HUMAN

Alternative names:

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

Alternative UPACC:

P15531; Q6FGK3; Q86XQ2; Q9UDJ6

Background:

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.