Focused On-demand Library for Histone-lysine N-methyltransferase PRDM16

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our top-notch dedicated system is used to design specialised 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.

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

Q9HAZ2

UPID:

PRD16_HUMAN

Alternative names:

PR domain zinc finger protein 16; PR domain-containing protein 16; Transcription factor MEL1

Alternative UPACC:

Q9HAZ2; A6NHQ8; B1AJP7; B1AJP8; B1AJP9; B1WB48; Q8WYJ9; Q9C0I8

Background:

Histone-lysine N-methyltransferase PRDM16, also known as PR domain zinc finger protein 16, plays a pivotal role in DNA binding and transcriptional regulation. It exhibits histone methyltransferase activity, specifically monomethylating 'Lys-9' of histone H3, crucial for chromatin organization and gene expression. PRDM16 is instrumental in the differentiation of brown adipose tissue, which is essential for thermogenesis and energy balance, and acts as a repressor of TGF-beta signaling, influencing cell growth and differentiation.

Therapeutic significance:

PRDM16's involvement in left ventricular non-compaction 8 and dilated cardiomyopathy 1LL, both heart conditions with significant morbidity, underscores its therapeutic potential. Understanding PRDM16's role could pave the way for novel treatments targeting these cardiomyopathies, offering hope for improved patient outcomes.