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.
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.
We use our state-of-the-art dedicated workflow for designing focused 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.
Our library stands out due to several important features:
partner
Reaxense
upacc
Q15738
UPID:
NSDHL_HUMAN
Alternative names:
Protein H105e3
Alternative UPACC:
Q15738; D3DWT6; O00344
Background:
Sterol-4-alpha-carboxylate 3-dehydrogenase, decarboxylating, also known as Protein H105e3, plays a pivotal role in cholesterol biosynthesis. It catalyzes the NAD(P)(+)-dependent oxidative decarboxylation of 4-alpha-carboxysterols, a crucial step post-squalene. Additionally, it regulates the endocytic trafficking of EGFR, highlighting its multifunctional nature.
Therapeutic significance:
Linked to Congenital hemidysplasia with ichthyosiform erythroderma and limb defects (CHILD syndrome) and CK syndrome, this protein's genetic variants underscore its clinical importance. Understanding its role could lead to novel therapeutic strategies for these disorders.