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.
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.
We employ our advanced, specialised process to create 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.
Several key aspects differentiate our library:
partner
Reaxense
upacc
P06493
UPID:
CDK1_HUMAN
Alternative names:
Cell division control protein 2 homolog; Cell division protein kinase 1; p34 protein kinase
Alternative UPACC:
P06493; A8K7C4; C9J497; O60764
Background:
Cyclin-dependent kinase 1 (CDK1), also known as Cell division control protein 2 homolog, plays a pivotal role in cell cycle regulation. It is essential for the G2-M transition, modulates the centrosome cycle, and influences G1 progress and G1-S transition. CDK1's activity is marked by its association with various cyclins and its ability to phosphorylate a wide array of substrates, indicating its central role in cellular division and maintenance.
Therapeutic significance:
Understanding the role of Cyclin-dependent kinase 1 could open doors to potential therapeutic strategies.