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.
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.
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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.
Our library is unique due to several crucial aspects:
partner
Reaxense
upacc
Q9Y234
UPID:
LIPT_HUMAN
Alternative names:
Lipoate biosynthesis protein; Lipoate-protein ligase; Lipoyl ligase
Alternative UPACC:
Q9Y234; Q4ZFZ1
Background:
Lipoyltransferase 1, mitochondrial, also known as Lipoate-protein ligase, plays a crucial role in mitochondrial metabolic processes. It catalyzes the transfer of the lipoyl group to lipoate-dependent enzymes, essential for energy production and metabolism.
Therapeutic significance:
Lipoyltransferase 1 deficiency is a metabolic disorder characterized by severe lactic acidosis and varied clinical manifestations, including delayed psychomotor development and pulmonary hypertension. Targeting Lipoyltransferase 1 could offer new avenues for therapeutic intervention in metabolic disorders.