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.
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 effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.
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
P30838
UPID:
AL3A1_HUMAN
Alternative names:
ALDHIII; Aldehyde dehydrogenase 3; Aldehyde dehydrogenase family 3 member A1
Alternative UPACC:
P30838; A8K828; Q9BT37
Background:
Aldehyde dehydrogenase, dimeric NADP-preferring (P30838), also known as ALDHIII, Aldehyde dehydrogenase 3, and Aldehyde dehydrogenase family 3 member A1, plays a pivotal role in metabolizing toxic aldehydes into non-toxic substances. It is crucial in the detoxification of alcohol-derived acetaldehyde, metabolism of corticosteroids, biogenic amines, neurotransmitters, and lipid peroxidation. This enzyme preferentially oxidizes aromatic aldehyde substrates and is a significant component of corneal epithelial soluble proteins, protecting the cornea from UV damage.
Therapeutic significance:
Understanding the role of Aldehyde dehydrogenase, dimeric NADP-preferring could open doors to potential therapeutic strategies.