Focused On-demand Library for ATP-binding cassette sub-family C member 6

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.


 

Fig. 1. The screening 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.


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
O95255

UPID:
MRP6_HUMAN

ALTERNATIVE NAMES:
Anthracycline resistance-associated protein; Multi-specific organic anion transporter E; Multidrug resistance-associated protein 6

ALTERNATIVE UPACC:
O95255; A2RRN8; A8KIG6; A8Y988; E7ESW8; P78420; Q8TCY8; Q9UMZ7

BACKGROUND:
The ATP-binding cassette sub-family C member 6, or ABCC6, is integral to the body's defense mechanism against toxic substances. It functions as an ATP-dependent transporter, facilitating the extrusion of glutathione conjugates and other compounds from cells, and does not actively transport drugs outside the cell. ABCC6 is also crucial in maintaining PPi homeostasis and inhibiting TNF-alpha-mediated apoptosis, showcasing its multifaceted role in cellular processes.

THERAPEUTIC SIGNIFICANCE:
Mutations in ABCC6 are responsible for diseases such as Pseudoxanthoma elasticum and Generalized arterial calcification of infancy, 2, underscoring the protein's therapeutic significance. The exploration of ABCC6's functions and its involvement in disease mechanisms offers promising avenues for the development of targeted therapies, particularly for cardiovascular and skin-related disorders.

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.