Focused On-demand Library for Methyl-CpG-binding domain protein 4

Details

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.


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 Reaxense.


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.


Our top-notch dedicated system is used to design specialised 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.


Several key aspects differentiate our library:


  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.

  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.

  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.

  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

PARTNER
Receptor.AI
 
UPACC
O95243

UPID:
MBD4_HUMAN

ALTERNATIVE NAMES:
Methyl-CpG-binding endonuclease 1; Methyl-CpG-binding protein MBD4; Mismatch-specific DNA N-glycosylase

ALTERNATIVE UPACC:
O95243; B4DZN2; D3DNC3; D3DNC4; E9PEE4; Q2MD36; Q7Z4T3; Q96F09

BACKGROUND:
The protein Methyl-CpG-binding domain protein 4, with alternative names such as Methyl-CpG-binding endonuclease 1 and Mismatch-specific DNA N-glycosylase, is integral to the DNA repair system. It specifically addresses G:T mismatches and is capable of removing uracil or 5-fluorouracil in G:U mismatches within CpG sites, crucial for correcting DNA replication errors and maintaining cellular integrity.

THERAPEUTIC SIGNIFICANCE:
Given MBD4's association with diseases like tumor predisposition syndrome 2 and uveal melanoma 1, its study is vital for cancer research. Unraveling MBD4's mechanisms offers a promising avenue for developing targeted therapies that could inhibit tumor growth and spread by enhancing the DNA repair process.

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