Focused On-demand Library for Catechol O-methyltransferase domain-containing protein 1

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.


We employ our advanced, specialised process to create targeted 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 stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
Q86VU5

UPID:
CMTD1_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
Q86VU5; Q8TE79

BACKGROUND:
The protein with the accession code Q86VU5, known as Catechol O-methyltransferase domain-containing protein 1, functions as a putative O-methyltransferase. This enzyme is implicated in the methylation of catechol compounds, a critical step in the metabolism of neurotransmitters, which are essential for proper brain function.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Catechol O-methyltransferase domain-containing protein 1 holds promise for uncovering new therapeutic avenues. Given its role in neurotransmitter metabolism, targeting this protein could lead to innovative treatments for neurological conditions, emphasizing the importance of further research in this area.

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