AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for ATP-dependent Clp protease proteolytic subunit, mitochondrial

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 our partner 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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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

Q16740

UPID:

CLPP_HUMAN

Alternative names:

Endopeptidase Clp

Alternative UPACC:

Q16740; B2R4W5

Background:

The ATP-dependent Clp protease proteolytic subunit, mitochondrial, also known as Endopeptidase Clp, plays a crucial role in cellular homeostasis. It is part of the Clp complex, which is responsible for the ATP-dependent cleavage of peptides and various proteins. This protease has a broad spectrum of activity, including the degradation of specific substrates such as CSN1S1, CSN2, and CSN3, and plays a central role in the mitochondrial quality control by cleaving PINK1.

Therapeutic significance:

Perrault syndrome 3, a disorder linked to mutations in the gene encoding this protein, highlights its clinical importance. Understanding the role of ATP-dependent Clp protease proteolytic subunit could open doors to potential therapeutic strategies for treating Perrault syndrome 3 and related mitochondrial dysfunctions.

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