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.
We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.
The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.
Our high-tech, dedicated method is applied to construct targeted 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.
Our library stands out due to several important features:
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.