Focused On-demand Library for Histone-arginine methyltransferase CARM1

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.

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 top-notch dedicated system is used to design specialised 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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q86X55

UPID:

CARM1_HUMAN

Alternative names:

Coactivator-associated arginine methyltransferase 1; Protein arginine N-methyltransferase 4

Alternative UPACC:

Q86X55; A6NN38

Background:

Histone-arginine methyltransferase CARM1, also known as Coactivator-associated arginine methyltransferase 1 and Protein arginine N-methyltransferase 4, plays a pivotal role in DNA packaging, transcription regulation, pre-mRNA splicing, and mRNA stability. It methylates arginyl residues in proteins, influencing histone modification and transcription activation. CARM1 is involved in various cellular processes, including hormone receptor activation, myogenic transcriptional activation, inflammatory response, adipocyte differentiation, and fatty acid synthesis.

Therapeutic significance:

Understanding the role of Histone-arginine methyltransferase CARM1 could open doors to potential therapeutic strategies.