Focused On-demand Library for Guanylate-binding protein 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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

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

P32455

UPID:

GBP1_HUMAN

Alternative names:

GTP-binding protein 1; Guanine nucleotide-binding protein 1; Interferon-induced guanylate-binding protein 1

Alternative UPACC:

P32455; D3DT26; Q5T8M1

Background:

Guanylate-binding protein 1, also known as GTP-binding protein 1, plays a pivotal role in innate immunity. It is involved in the defense against a wide array of pathogens including bacteria, viruses, and protozoans by hydrolyzing GTP in a processive manner. This protein is crucial in promoting autophagy and inflammasome assembly upon infection, facilitating the lysis of pathogen-containing vacuoles and the release of inflammasome ligands.

Therapeutic significance:

Understanding the role of Guanylate-binding protein 1 could open doors to potential therapeutic strategies. Its ability to regulate bacteriolytic peptide generation and inflammasome assembly highlights its significance in controlling bacterial infections and suggests its potential as a target in developing treatments for infectious diseases.