AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Lysine-specific histone demethylase 1A

Available from Reaxense
Predicted by Alphafold

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.

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.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We use our state-of-the-art dedicated workflow for designing 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

O60341

UPID:

KDM1A_HUMAN

Alternative names:

BRAF35-HDAC complex protein BHC110; Flavin-containing amine oxidase domain-containing protein 2; [histone H3]-dimethyl-L-lysine(4) FAD-dependent demethylase 1A

Alternative UPACC:

O60341; A8MWP9; Q5TH94; Q5TH95; Q86VT7; Q8IXK4; Q8NDP6; Q8TAZ3; Q96AW4

Background:

Lysine-specific histone demethylase 1A (KDM1A) plays a pivotal role in chromatin remodeling, influencing both gene activation and repression through its ability to demethylate lysine residues on histone H3. This enzyme's activity is crucial for various biological processes, including cell differentiation and embryogenesis. KDM1A's alternative names include BRAF35-HDAC complex protein BHC110 and Flavin-containing amine oxidase domain-containing protein 2.

Therapeutic significance:

KDM1A is implicated in a syndrome characterized by cleft palate, developmental delay, and distinctive facial features, underscoring its potential as a therapeutic target. Understanding the role of KDM1A could open doors to potential therapeutic strategies.

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