AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for E3 ubiquitin-protein ligase NHLRC1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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 our partner Reaxense.

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 employ our advanced, specialised process to create targeted 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

Q6VVB1

UPID:

NHLC1_HUMAN

Alternative names:

Malin; NHL repeat-containing protein 1; RING-type E3 ubiquitin transferase NHLRC1

Alternative UPACC:

Q6VVB1; Q3SYB1; Q5VUK7; Q6IMH1

Background:

E3 ubiquitin-protein ligase NHLRC1, also known as Malin, plays a crucial role in cellular homeostasis. It functions alongside EPM2A/laforin and HSP70 in the clearance of toxic polyglucosans and protein aggregates through the ubiquitin-proteasome system (UPS) and macroautophagy pathway. This protein is involved in ubiquitinating and targeting specific glycogen-targeting protein phosphatase subunits and AGL for proteasome-dependent degradation, thereby regulating glycogen accumulation.

Therapeutic significance:

NHLRC1's involvement in Epilepsy, progressive myoclonic 2 (EPM2), characterized by severe adolescent-onset progressive epilepsy and neurodegeneration, underscores its therapeutic significance. Understanding the role of NHLRC1 could open doors to potential therapeutic strategies for EPM2 by targeting the pathways involved in the accumulation of Lafora bodies, offering hope for treatments that could alleviate symptoms or slow the disease's progression.

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