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 pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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 high-tech, dedicated method is applied to construct targeted libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.
Our library stands out due to several important features:
partner
Reaxense
upacc
Q8N0X4
UPID:
CLYBL_HUMAN
Alternative names:
(3S)-malyl-CoA thioesterase; Beta-methylmalate synthase; Citrate lyase subunit beta-like protein; Malate synthase
Alternative UPACC:
Q8N0X4; Q5W0F7; Q8TDH8
Background:
Citramalyl-CoA lyase, mitochondrial, plays a pivotal role in vitamin B12 metabolism by converting citramalyl-CoA to acetyl-CoA and pyruvate, crucial for detoxifying itaconate. This enzyme also exhibits malate synthase, malyl-CoA thioesterase, and beta-methylmalate synthase activities, showcasing its versatility in metabolic processes.
Therapeutic significance:
Understanding the role of Citramalyl-CoA lyase, mitochondrial could open doors to potential therapeutic strategies.