AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Lysine-specific demethylase 4A

Available from Reaxense
Predicted by Alphafold

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.

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

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Our library stands out due to several important features:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

O75164

UPID:

KDM4A_HUMAN

Alternative names:

JmjC domain-containing histone demethylation protein 3A; Jumonji domain-containing protein 2A; [histone H3]-trimethyl-L-lysine(36) demethylase 4A; [histone H3]-trimethyl-L-lysine(9) demethylase 4A

Alternative UPACC:

O75164; Q5VVB1

Background:

Lysine-specific demethylase 4A, known by alternative names such as JmjC domain-containing histone demethylation protein 3A and [histone H3]-trimethyl-L-lysine(9) demethylase 4A, plays a pivotal role in the histone code. It specifically demethylates 'Lys-9' and 'Lys-36' residues of histone H3, crucial for removing repressive chromatin marks and facilitating transcriptional regulation. This protein is instrumental in muscle differentiation and the transcriptional activation of the Myog gene.

Therapeutic significance:

Understanding the role of Lysine-specific demethylase 4A could open doors to potential therapeutic strategies.

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