Focused On-demand Library for N-lysine methyltransferase SETD6

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 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 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 distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q8TBK2

UPID:

SETD6_HUMAN

Alternative names:

SET domain-containing protein 6

Alternative UPACC:

Q8TBK2; A8K380; B5ME38; Q9H787

Background:

N-lysine methyltransferase SETD6, also known as SET domain-containing protein 6, plays a crucial role in cellular processes. It is involved in the methylation of 'Lys-310' of the RELA subunit of the NF-kappa-B complex, leading to the down-regulation of NF-kappa-B transcription factor activity. Additionally, SETD6 monomethylates 'Lys-8' of H2AZ, contributing to the regulation of gene expression. Its activity is essential for the maintenance of embryonic stem cell self-renewal.

Therapeutic significance:

Understanding the role of N-lysine methyltransferase SETD6 could open doors to potential therapeutic strategies. Its involvement in key cellular processes and gene expression regulation highlights its potential as a target in developing treatments for conditions where these pathways are dysregulated.