Focused On-demand Library for Neutrophil cytosol factor 2

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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 high-tech, dedicated method is applied to construct targeted libraries.

Fig. 1. The sreening workflow of Receptor.AI

Our methodology leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide spectrum of biological functions.

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

P19878

UPID:

NCF2_HUMAN

Alternative names:

67 kDa neutrophil oxidase factor; NADPH oxidase activator 2; Neutrophil NADPH oxidase factor 2; p67-phox

Alternative UPACC:

P19878; B2R6Q1; B4DKQ7; B4DQA7; E9PHJ2; E9PHX3; Q2PP06; Q8NFC7; Q9BV51

Background:

Neutrophil cytosol factor 2 (NCF2), also known by alternative names such as 67 kDa neutrophil oxidase factor and p67-phox, plays a pivotal role in the body's defense mechanism. It is essential for the activation of the latent NADPH oxidase, a critical enzyme necessary for the production of superoxide, a reactive oxygen species. This process is vital for the effective functioning of phagocytes, cells that protect the body by ingesting harmful foreign particles, bacteria, and dead or dying cells.

Therapeutic significance:

NCF2's dysfunction is directly linked to Granulomatous disease, chronic, autosomal recessive, 2, a severe immunodeficiency characterized by recurrent infections and chronic inflammation. Understanding the role of NCF2 could open doors to potential therapeutic strategies for enhancing phagocyte function and treating chronic granulomatous disease.