Focused On-demand Library for ATP-dependent translocase ABCB1

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 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.


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


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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
Receptor.AI
 
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:
The ATP-binding cassette sub-family B member 1, widely known as Multidrug resistance protein 1, is integral to drug disposition and resistance, facilitating the transport of various substances across cellular membranes. Its ability to catalyze the translocation of phospholipids and serve as an efflux pump for multidrug-resistant cells underscores its critical role in pharmacokinetics and pharmacodynamics.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of ATP-binding cassette sub-family B member 1 could unlock new therapeutic avenues, especially in combating drug resistance in cancer therapy. Its association with Inflammatory Bowel Disease 13 further highlights its potential in developing targeted treatments for gastrointestinal disorders, emphasizing the importance of this protein in medical research.

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