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.
The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.
Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.
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.
Our library distinguishes itself through several key aspects:
partner
Reaxense
upacc
P04818
UPID:
TYSY_HUMAN
Alternative names:
-
Alternative UPACC:
P04818; Q8WYK3; Q8WYK4
Background:
Thymidylate synthase plays a pivotal role in DNA synthesis and repair, catalyzing the conversion of dUMP to dTMP. This process is crucial for maintaining the DNA integrity and cell proliferation. The enzyme's involvement in the de novo mitochondrial thymidylate biosynthesis pathway underscores its essential function in cellular metabolism.
Therapeutic significance:
Dyskeratosis congenita, digenic, a rare disorder characterized by bone marrow failure and other systemic manifestations, is linked to thymidylate synthase through genetic variants. Understanding the enzyme's role could pave the way for innovative treatments targeting the underlying genetic and biochemical pathways.