Focused On-demand Library for ATP-binding cassette sub-family G member 4

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.

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.

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 employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

Q9H172

UPID:

ABCG4_HUMAN

Alternative names:

Alternative UPACC:

Q9H172; A8K1B5; Q8WWH0; Q8WWH1; Q8WWH2

Background:

ATP-binding cassette sub-family G member 4 (ABCG4) is identified as an ATP-dependent transporter within the ATP-binding cassette (ABC) family, primarily implicated in the cellular efflux of sterols, notably cholesterol and desmosterol. This protein plays a pivotal role in transporting these molecules to high-density lipoprotein (HDL), facilitating their removal from cells. Additionally, ABCG4 is involved in the clearance of amyloid-beta peptides from the brain, a process potentially hindered by desmosterol. The exact mechanism, whether direct transport of amyloid-beta peptides or alteration of the membrane lipid environment to enable peptide export, remains to be fully elucidated. Furthermore, ABCG4 has been shown to induce apoptosis in various cell types.

Therapeutic significance:

Understanding the role of ATP-binding cassette sub-family G member 4 could open doors to potential therapeutic strategies, particularly in the management of cholesterol-related disorders and Alzheimer's disease, by targeting the protein's transport and apoptotic functions.