Focused On-demand Library for Adenosine 5'-monophosphoramidase HINT1

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Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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
P49773

UPID:
HINT1_HUMAN

ALTERNATIVE NAMES:
Desumoylating isopeptidase HINT1; Histidine triad nucleotide-binding protein 1; Protein kinase C inhibitor 1; Protein kinase C-interacting protein 1

ALTERNATIVE UPACC:
P49773; Q9H5W8

BACKGROUND:
The protein Adenosine 5'-monophosphoramidase HINT1, known for its diverse roles including adenosine 5'-monophosphoramidase activity and scaffolding functions, is pivotal in cellular homeostasis. It influences transcriptional activation, p53-mediated apoptosis, and SUMO-specific isopeptidase activity, showcasing its multifaceted role in biological systems. Its interaction with the LEF1/TCF1-CTNNB1 and MITF-CTNNB1 complexes further illustrates its regulatory capabilities.

THERAPEUTIC SIGNIFICANCE:
Given its critical role in Neuromyotonia and axonal neuropathy, autosomal recessive, Adenosine 5'-monophosphoramidase HINT1 represents a promising target for drug discovery. The protein's involvement in this neurologic disorder underscores the importance of exploring HINT1-targeted therapies, potentially offering new avenues for treatment and enhancing our understanding of peripheral neuropathies.

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