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.
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 includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.
We employ our advanced, specialised process to create targeted libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.
Our library stands out due to several important features:
partner
Reaxense
upacc
P11387
UPID:
TOP1_HUMAN
Alternative names:
DNA topoisomerase I
Alternative UPACC:
P11387; A8KA78; E1P5W3; O43256; Q12855; Q12856; Q15610; Q5TFY3; Q9UJN0
Background:
DNA topoisomerase 1 plays a crucial role in DNA replication and transcription by alleviating supercoiling and torsional tension. It achieves this through a unique mechanism of transiently cleaving and rejoining one DNA strand, facilitating necessary DNA processes. Additionally, it influences the alternative splicing of tissue factor pre-mRNA in endothelial cells and modulates the circadian transcription of BMAL1, showcasing its multifaceted biological significance.
Therapeutic significance:
Understanding the role of DNA topoisomerase 1 could open doors to potential therapeutic strategies, especially considering its pivotal functions in DNA replication, transcription, and regulation of gene expression.