Explore the Potential with AI-Driven Innovation
The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.
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.
We employ our advanced, specialised process to create targeted 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 is unique due to several crucial aspects:
partner
Reaxense
upacc
Q16696
UPID:
CP2AD_HUMAN
Alternative names:
CYPIIA13
Alternative UPACC:
Q16696; Q53YR8; Q6R569; Q6R570; Q9H2X2
Background:
Cytochrome P450 2A13 (CYPIIA13), encoded by the gene with accession number Q16696, plays a crucial role in the metabolism of various substances, including carcinogens found in tobacco. It exhibits activities such as coumarin 7-hydroxylase and is active in the metabolic activation of compounds like hexamethylphosphoramide and N-nitrosomethylphenylamine, highlighting its significant role in biochemical pathways.
Therapeutic significance:
Understanding the role of Cytochrome P450 2A13 could open doors to potential therapeutic strategies. Its involvement in the metabolism of carcinogenic substances makes it a target of interest for developing interventions aimed at preventing or treating diseases related to tobacco exposure.