Focused On-demand Library for Broad substrate specificity ATP-binding cassette transporter ABCG2

Details

Focused On-demand Libraries - Receptor.AI 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.


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


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 utilise our cutting-edge, exclusive workflow to develop 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.


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
Q9UNQ0

UPID:
ABCG2_HUMAN

ALTERNATIVE NAMES:
ATP-binding cassette sub-family G member 2; Breast cancer resistance protein; CDw338; Mitoxantrone resistance-associated protein; Placenta-specific ATP-binding cassette transporter; Urate exporter

ALTERNATIVE UPACC:
Q9UNQ0; A0A1W3; A8K1T5; O95374; Q4W5I3; Q53ZQ1; Q569L4; Q5YLG4; Q86V64; Q8IX16; Q96LD6; Q96TA8; Q9BY73; Q9NUS0

BACKGROUND:
ABCG2, also termed Breast cancer resistance protein, is a pivotal ATP-dependent transporter in the ATP-binding cassette (ABC) family. It is instrumental in the efflux of a myriad of substances, including dietary toxins, xenobiotics, and physiological compounds, across cellular membranes. ABCG2's role extends to the excretion of harmful substances like porphyrins and the regulation of urate and steroid levels, showcasing its critical function in maintaining cellular and systemic health.

THERAPEUTIC SIGNIFICANCE:
The exploration of ABCG2's functions offers promising avenues for therapeutic development. Given its key role in drug efflux and resistance, particularly in cancer therapy, and its involvement in metabolic processes like urate excretion, targeting ABCG2 could lead to breakthroughs in treating drug-resistant cancers and metabolic disorders. The potential to modulate its activity opens up exciting possibilities for drug discovery and development.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.