Focused On-demand Library for ATP-dependent translocase ABCB1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

P08183

UPID:

MDR1_HUMAN

Alternative names:

ATP-binding cassette sub-family B member 1; Multidrug resistance protein 1; P-glycoprotein 1; Phospholipid transporter ABCB1

Alternative UPACC:

P08183; A8K294; B5AK60; Q12755; Q14812

Background:

ATP-dependent translocase ABCB1, also known as P-glycoprotein 1, plays a crucial role in cellular processes by translocating drugs and phospholipids across membranes. It is pivotal in the flop of phospholipids from the cytoplasmic to the exoplasmic leaflet, primarily affecting phosphatidylcholine and sphingomyelins. This protein is also recognized for its function as an energy-dependent efflux pump, which contributes to decreased drug accumulation in multidrug-resistant cells.

Therapeutic significance:

Given its involvement in Inflammatory Bowel Disease 13, where it is associated with disease susceptibility, ATP-dependent translocase ABCB1 holds significant therapeutic potential. Understanding its role could pave the way for innovative treatments targeting the gastrointestinal tract's chronic inflammation, offering hope for patients with Crohn's disease and ulcerative colitis.