Focused On-demand Libraries - Receptor.AI 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.


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

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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
Q8TEK3

UPID:
DOT1L_HUMAN

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

ALTERNATIVE UPACC:
Q8TEK3; O60379; Q96JL1

BACKGROUND:
The enzyme Histone H3-K79 methyltransferase, also recognized as Lysine N-methyltransferase 4, is integral to epigenetic modifications. It selectively methylates 'Lys-79' of histone H3, a process essential for the structural organization of chromatin. This enzyme's ability to bind DNA underscores its significance in gene expression regulation and cellular differentiation.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Histone H3-K79 methyltransferase could unveil novel therapeutic avenues. Its critical role in epigenetic regulation makes it a compelling target for intervention in genetic and epigenetic disorders.

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