Focused On-demand Library for Histone-lysine N-methyltransferase EHMT1

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.

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.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

Q9H9B1

UPID:

EHMT1_HUMAN

Alternative names:

Euchromatic histone-lysine N-methyltransferase 1; G9a-like protein 1; Histone H3-K9 methyltransferase 5; Lysine N-methyltransferase 1D

Alternative UPACC:

Q9H9B1; B1AQ58; B1AQ59; Q86X08; Q8TCN7; Q96F53; Q96JF1; Q96KH4

Background:

Histone-lysine N-methyltransferase EHMT1, also known as Euchromatic histone-lysine N-methyltransferase 1, plays a pivotal role in chromatin structure and gene expression. It specifically targets 'Lys-9' of histone H3, marking it for epigenetic transcriptional repression. This enzyme is crucial for DNA methylation and cell cycle transition from G0 to G1, indicating its broad impact on cellular function.

Therapeutic significance:

EHMT1's mutation leads to Kleefstra syndrome 1, characterized by intellectual disability, developmental delay, and various physical anomalies. Understanding EHMT1's role could unveil new therapeutic strategies for managing or potentially treating Kleefstra syndrome 1 and related epigenetic disorders.