Focused On-demand Library for Methylated-DNA--protein-cysteine methyltransferase

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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 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.


Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

PARTNER
Receptor.AI
 
UPACC
P16455

UPID:
MGMT_HUMAN

ALTERNATIVE NAMES:
6-O-methylguanine-DNA methyltransferase; O-6-methylguanine-DNA-alkyltransferase

ALTERNATIVE UPACC:
P16455; Q5VY78

BACKGROUND:
The enzyme Methylated-DNA--protein-cysteine methyltransferase, known alternatively as 6-O-methylguanine-DNA methyltransferase or O-6-methylguanine-DNA-alkyltransferase, is pivotal in the cellular mechanism for DNA repair. It specifically addresses the biological effects of O6-methylguanine (O6-MeG) and O4-methylthymine (O4-MeT) by transferring the methyl group to its own cysteine residue, rendering itself inactive in the process.

THERAPEUTIC SIGNIFICANCE:
Exploring the functionalities of Methylated-DNA--protein-cysteine methyltransferase unveils potential pathways for developing novel therapeutic approaches.

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