AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Multidrug resistance-associated protein 1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

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 our partner 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.

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.

Our library is unique due to several crucial aspects:

  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

P33527

UPID:

MRP1_HUMAN

Alternative names:

ATP-binding cassette sub-family C member 1; Glutathione-S-conjugate-translocating ATPase ABCC1; Leukotriene C(4) transporter

Alternative UPACC:

P33527; A3RJX2; C9JPJ4; O14819; O43333; P78419; Q59GI9; Q9UQ97; Q9UQ99; Q9UQA0

Background:

Multidrug resistance-associated protein 1 (MRP1), encoded by the gene with accession number P33527, plays a pivotal role in cellular detoxification. It is known for mediating the export of organic anions and drugs from the cytoplasm, including glutathione and glutathione conjugates, leukotriene C4, estradiol-17-beta-o-glucuronide, methotrexate, antiviral drugs, and other xenobiotics. MRP1 also facilitates the ATP-dependent transport of anticancer drugs, contributing to drug resistance in cancer cells.

Therapeutic significance:

MRP1's involvement in the pathogenesis of Deafness, autosomal dominant, 77, underscores its clinical relevance. This connection highlights the protein's potential as a target for therapeutic intervention in sensorineural hearing loss. Understanding the role of MRP1 could open doors to potential therapeutic strategies, offering hope for treatments that could mitigate or reverse the progression of this form of deafness.

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