Focused On-demand Library for Neutrophil cytosol factor 1

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.

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.

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

P14598

UPID:

NCF1_HUMAN

Alternative names:

47 kDa autosomal chronic granulomatous disease protein; 47 kDa neutrophil oxidase factor; NCF-47K; Neutrophil NADPH oxidase factor 1; Nox organizer 2; Nox-organizing protein 2; SH3 and PX domain-containing protein 1A; p47-phox

Alternative UPACC:

P14598; A6NEH2; A8K7S9; O43842; Q2PP07; Q53FR5; Q9BU90; Q9BXI7; Q9BXI8; Q9UDV9; Q9UMU2

Background:

Neutrophil cytosol factor 1 (NCF1), also known by several alternative names such as p47-phox, plays a pivotal role in the immune system's response to infection. It is a crucial component of the NADPH oxidase complex, which is essential for the production of reactive oxygen species (ROS) by phagocytes. These ROS are vital for the destruction of invading pathogens, highlighting NCF1's role in host defense mechanisms.

Therapeutic significance:

Mutations in NCF1 are linked to Granulomatous disease, chronic, autosomal recessive, 1, characterized by severe infections and chronic inflammation due to impaired ROS production. Understanding the role of NCF1 could open doors to potential therapeutic strategies for enhancing host defense mechanisms against pathogens.