AI-ACCELERATED DRUG DISCOVERY

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

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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 sreening 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

Reaxense

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:

Histone-lysine N-methyltransferase MECOM, also known as Ecotropic virus integration site 1 protein homolog, plays a pivotal role in transcriptional regulation, cell proliferation, differentiation, and apoptosis. It functions by binding to DNA sequences in the promoter regions of target genes, either enhancing or repressing their expression. MECOM is also involved in hematopoiesis and exhibits histone methyltransferase activity, specifically monomethylating 'Lys-9' of histone H3.

Therapeutic significance:

MECOM's involvement in Radioulnar synostosis with amegakaryocytic thrombocytopenia 2, a disease characterized by forearm malformation and blood cell production issues, highlights its potential as a target for therapeutic intervention. Understanding the role of MECOM could open doors to potential therapeutic strategies.

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