Focused On-demand Library for Cyclin-dependent kinase 12

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.

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.

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

Q9NYV4

UPID:

CDK12_HUMAN

Alternative names:

Cdc2-related kinase, arginine/serine-rich; Cell division cycle 2-related protein kinase 7; Cell division protein kinase 12

Alternative UPACC:

Q9NYV4; A7E2B2; B4DYX4; B9EIQ6; O94978

Background:

Cyclin-dependent kinase 12 (CDK12) is a pivotal enzyme in the regulation of transcription elongation, directly phosphorylating the C-terminal domain of RNA polymerase II. This action is crucial for the expression of genes involved in DNA repair and the maintenance of genomic stability. CDK12 shows specificity for 'Ser-5' in CTD repeats, enhancing RNA splicing and influencing MAP kinase activity, which may affect responses to estrogen inhibitors.

Therapeutic significance:

Understanding the role of Cyclin-dependent kinase 12 could open doors to potential therapeutic strategies, particularly in the realm of DNA repair mechanisms and cancer treatment, where genomic stability is a key concern.