AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Histone-lysine N-methyltransferase, H3 lysine-79 specific

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 our partner 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 employ our advanced, specialised process to create targeted libraries for enzymes.

 Fig. 1. The sreening 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

Reaxense

upacc

Q8TEK3

UPID:

DOT1L_HUMAN

Alternative names:

DOT1-like protein; Histone H3-K79 methyltransferase; Lysine N-methyltransferase 4

Alternative UPACC:

Q8TEK3; O60379; Q96JL1

Background:

Histone-lysine N-methyltransferase, H3 lysine-79 specific, also known as DOT1-like protein, plays a crucial role in chromatin dynamics by methylating 'Lys-79' of histone H3. This modification is pivotal for the regulation of DNA repair, replication, and transcription. The enzyme prefers nucleosomes over free histones as substrates, highlighting its specificity and importance in histone modification.

Therapeutic significance:

Understanding the role of Histone-lysine N-methyltransferase, H3 lysine-79 specific, could open doors to potential therapeutic strategies. Its involvement in key cellular processes underscores its potential as a target in diseases where these pathways are dysregulated.

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