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

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

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 for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

P45844

UPID:

ABCG1_HUMAN

Alternative names:

ATP-binding cassette transporter 8; White protein homolog

Alternative UPACC:

P45844; Q86SU8; Q96L76; Q9BXK6; Q9BXK7; Q9BXK8; Q9BXK9; Q9BXL0; Q9BXL1; Q9BXL2; Q9BXL3; Q9BXL4

Background:

ATP-binding cassette sub-family G member 1, also known as ATP-binding cassette transporter 8 and White protein homolog, plays a crucial role in cellular lipid homeostasis. It catalyzes the efflux of various phospholipids, including sphingomyelin and cholesterol, in an ATP-dependent manner. This process is essential for the transport of cytotoxic compounds like 7beta-hydroxycholesterol out of cells, thereby preventing cell death. Its activity is not limited to macrophages, suggesting a broader significance in intracellular lipid transport.

Therapeutic significance:

Understanding the role of ATP-binding cassette sub-family G member 1 could open doors to potential therapeutic strategies. Its involvement in lipid transport and cell survival mechanisms positions it as a key target for addressing disorders related to lipid accumulation and cellular toxicity.