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.
We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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 sreening workflow of Receptor.AI
This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.
Our library stands out due to several important features:
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.