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.
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 includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal 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 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.
Several key aspects differentiate our library:
partner
Reaxense
upacc
P49327
UPID:
FAS_HUMAN
Alternative names:
Type I fatty acid synthase
Alternative UPACC:
P49327; Q13479; Q16702; Q4LE83; Q6P4U5; Q6SS02; Q969R1; Q96C68; Q96IT0
Background:
Fatty acid synthase, a multifunctional enzyme, plays a pivotal role in de novo biosynthesis of long-chain saturated fatty acids, utilizing acetyl-CoA and malonyl-CoA in the presence of NADPH. This enzyme, also known as Type I fatty acid synthase, showcases 7 catalytic activities and binds the prosthetic group 4'-phosphopantetheine of the acyl carrier protein (ACP) domain.
Therapeutic significance:
Understanding the role of Fatty acid synthase could open doors to potential therapeutic strategies, especially considering its necessity for SARS-CoV-2 replication. Targeting this enzyme may offer a novel approach to combat viral infections.