Focused On-demand Library for Histone-lysine N-methyltransferase MECOM

Details

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 includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


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.


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
Q03112

UPID:
MECOM_HUMAN

ALTERNATIVE NAMES:
Ecotropic virus integration site 1 protein homolog; MDS1 and EVI1 complex locus protein; Myelodysplasia syndrome 1 protein; Myelodysplasia syndrome-associated protein 1

ALTERNATIVE UPACC:
Q03112; A1L4F3; A8KA00; B7Z8W7; B7ZLQ3; B7ZLQ4; C9JAK0; D3DNP7; E7EQ57; Q13465; Q13466; Q16122; Q5HYI1; Q6FH90; Q6MZS6; Q8NEI5; Q99917

BACKGROUND:
The protein Histone-lysine N-methyltransferase MECOM, known for its roles in oncogenesis, development, and apoptosis, regulates gene expression through DNA binding and histone modification. It is crucial in hematopoiesis, influencing cell fate decisions. MECOM's ability to monomethylate histone H3 at 'Lys-9' positions it as a key player in chromatin remodeling and gene expression regulation.

THERAPEUTIC SIGNIFICANCE:
Given MECOM's critical role in Radioulnar synostosis with amegakaryocytic thrombocytopenia 2, targeting this protein could offer new avenues for treating this autosomal dominant disease. The exploration of MECOM's functions and interactions presents a promising pathway for developing novel therapeutic approaches.

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