Focused On-demand Library for RNA demethylase ALKBH5

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

Q6P6C2

UPID:

ALKB5_HUMAN

Alternative names:

Alkylated DNA repair protein alkB homolog 5; Alpha-ketoglutarate-dependent dioxygenase alkB homolog 5

Alternative UPACC:

Q6P6C2; B4DVJ4; D3DXC6; Q9NXD6

Background:

RNA demethylase ALKBH5, also known as Alkylated DNA repair protein alkB homolog 5, plays a crucial role in the post-transcriptional modification of RNA. It specifically targets N(6)-methyladenosine (m6A) RNA, the most common internal modification in eukaryotic messenger RNA (mRNA), facilitating its oxidative demethylation. This process is vital for mRNA processing and export, impacting gene expression. ALKBH5's activity is dependent on molecular oxygen, alpha-ketoglutarate, and iron, showcasing its biochemical complexity.

Therapeutic significance:

Understanding the role of RNA demethylase ALKBH5 could open doors to potential therapeutic strategies. Its involvement in mRNA processing and gene expression regulation highlights its potential as a target for modulating disease-related gene expression patterns.