AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Histone-lysine N-methyltransferase SETD1B

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

We utilise our cutting-edge, exclusive workflow to develop focused 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

Q9UPS6

UPID:

SET1B_HUMAN

Alternative names:

Lysine N-methyltransferase 2G; SET domain-containing protein 1B

Alternative UPACC:

Q9UPS6; F6MFW1

Background:

Histone-lysine N-methyltransferase SETD1B, also known as Lysine N-methyltransferase 2G and SET domain-containing protein 1B, plays a pivotal role in chromatin remodeling. It catalyzes the transfer of methyl groups to 'Lys-4' of histone H3, forming H3K4me1, H3K4me2, and H3K4me3 marks at active chromatin sites, crucial for transcription and DNA repair. This protein is instrumental in the transcriptional programming of hematopoietic progenitor cells and lymphoid lineage specification.

Therapeutic significance:

SETD1B is linked to Intellectual developmental disorder with seizures and language delay, a condition marked by intellectual impairment, speech delays, seizures, and sometimes autism. Understanding the role of SETD1B could open doors to potential therapeutic strategies for this disorder.

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