Focused On-demand Library for Regenerating islet-derived protein 3-alpha

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.

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.

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

Fig. 1. The sreening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast 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

Q06141

UPID:

REG3A_HUMAN

Alternative names:

Hepatointestinal pancreatic protein; Human proislet peptide; Pancreatitis-associated protein 1; Regenerating islet-derived protein III-alpha

Alternative UPACC:

Q06141

Background:

Regenerating islet-derived protein 3-alpha, known by alternative names such as Hepatointestinal pancreatic protein and Pancreatitis-associated protein 1, plays a crucial role in the body's defense against Gram-positive bacteria. It achieves this by binding to carbohydrate moieties of peptidoglycan and forming a hexameric pore in bacterial membranes. Additionally, it functions as a hormone, influencing cell proliferation, differentiation, and inflammatory responses through various signaling pathways.

Therapeutic significance:

Understanding the role of Regenerating islet-derived protein 3-alpha could open doors to potential therapeutic strategies. Its ability to modulate immune responses and influence cell proliferation makes it a promising target for developing treatments for skin injuries and possibly enhancing pancreatic beta-cell function.