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

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.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

We employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

O60260

UPID:

PRKN_HUMAN

Alternative names:

Parkin RBR E3 ubiquitin-protein ligase; Parkinson juvenile disease protein 2

Alternative UPACC:

O60260; A3FG77; A8K975; D3JZW7; D3K2X0; Q5TFV8; Q5VVX4; Q6Q2I6; Q8NI41; Q8NI43; Q8NI44; Q8WW07

Background:

E3 ubiquitin-protein ligase parkin, also known as Parkin RBR E3 ubiquitin-protein ligase and Parkinson juvenile disease protein 2, plays a pivotal role in protein degradation pathways. It functions within a multiprotein E3 ubiquitin ligase complex, catalyzing the covalent attachment of ubiquitin moieties onto substrate proteins. This process is crucial for the removal and detoxification of abnormally folded or damaged proteins, thereby maintaining cellular homeostasis.

Therapeutic significance:

Parkin is intricately linked to neurodegenerative disorders, notably Parkinson disease and Parkinson disease 2. Its involvement in the ubiquitination of specific substrates related to these diseases highlights its potential as a target for therapeutic intervention. Understanding the role of E3 ubiquitin-protein ligase parkin could open doors to potential therapeutic strategies, especially in mitigating the progression of Parkinson's disease and related neurodegenerative conditions.