Focused On-demand Library for Histone-lysine N-methyltransferase SMYD1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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

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

Reaxense

upacc

Q8NB12

UPID:

SMYD1_HUMAN

Alternative names:

SET and MYND domain-containing protein 1

Alternative UPACC:

Q8NB12; A0AV30; A6NE13

Background:

Histone-lysine N-methyltransferase SMYD1, also known as SET and MYND domain-containing protein 1, plays a pivotal role in chromatin remodeling and gene expression regulation. It specifically methylates histone H3 at 'Lys-4', capable of mono-, di-, and trimethylation, thereby acting as a transcriptional repressor. This enzyme is essential for cardiomyocyte differentiation and cardiac morphogenesis, highlighting its critical function in heart development.

Therapeutic significance:

Understanding the role of Histone-lysine N-methyltransferase SMYD1 could open doors to potential therapeutic strategies. Its involvement in cardiac morphogenesis and differentiation suggests that modulation of its activity could offer new avenues for treating heart development disorders.