Focused On-demand Library for Histone-lysine N-trimethyltransferase SMYD5

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

Our high-tech, dedicated method is applied to construct 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.

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

Q6GMV2

UPID:

SMYD5_HUMAN

Alternative names:

Protein NN8-4AG; Retinoic acid-induced protein 15; SET and MYND domain-containing protein 5; [histone H4]-lysine20 N-trimethyltransferase SMYD5

Alternative UPACC:

Q6GMV2; D6W5H3; Q13558

Background:

Histone-lysine N-trimethyltransferase SMYD5, also known as Protein NN8-4AG and Retinoic acid-induced protein 15, plays a pivotal role in epigenetic transcriptional repression by specifically trimethylating 'Lys-20' of histone H4. This action forms trimethylated histone H4 lysine 20 (H4K20me3), a key marker for transcriptional silence. SMYD5 is crucial in embryonic stem cell self-renewal and differentiation, silencing differentiation genes and maintaining genome stability by regulating heterochromatin formation.

Therapeutic significance:

Understanding the role of Histone-lysine N-trimethyltransferase SMYD5 could open doors to potential therapeutic strategies.