Focused On-demand Library for E3 ubiquitin-protein ligase LRSAM1

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Focused On-demand Libraries - Receptor.AI 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.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by 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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.


 

Fig. 1. The screening 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
Receptor.AI
 
UPACC
Q6UWE0

UPID:
LRSM1_HUMAN

ALTERNATIVE NAMES:
Leucine-rich repeat and sterile alpha motif-containing protein 1; RING-type E3 ubiquitin transferase LRSAM1; Tsg101-associated ligase

ALTERNATIVE UPACC:
Q6UWE0; Q5VVV0; Q8NB40; Q96GT5; Q96MX5; Q96MZ7

BACKGROUND:
The protein E3 ubiquitin-protein ligase LRSAM1, known for its roles in ubiquitination and pathogen defense, is essential for the regulation of protein sorting and immune response. By mediating the ubiquitination of TSG101, LRSAM1 influences the sorting of various cellular cargos, including those involved in endocytosis and exocytosis. Its ability to recognize and target intracellular bacteria for degradation through autophagy underscores its importance in cellular defense mechanisms.

THERAPEUTIC SIGNIFICANCE:
Given its critical role in the pathogenesis of Charcot-Marie-Tooth disease, axonal, 2P, E3 ubiquitin-protein ligase LRSAM1 represents a promising target for therapeutic intervention. The exploration of LRSAM1's functions and mechanisms offers exciting opportunities for the development of novel treatments for this debilitating neuropathy.

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