Explore the Potential with AI-Driven Innovation
This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.
We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.
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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.
Our library is unique due to several crucial aspects:
partner
Reaxense
upacc
P35520
UPID:
CBS_HUMAN
Alternative names:
Beta-thionase; Serine sulfhydrase
Alternative UPACC:
P35520; B2R993; D3DSK4; Q99425; Q9BWC5
Background:
Cystathionine beta-synthase (CBS), encoded by the P35520 gene, catalyzes the first step in the transsulfuration pathway, converting L-serine and L-homocysteine into L-cystathionine. This process is crucial for the metabolism of sulfur-containing amino acids and the regulation of homocysteine levels, a risk factor for cardiovascular diseases. CBS also plays a role in hydrogen sulfide production, impacting neuronal functions.
Therapeutic significance:
CBS deficiency leads to homocystinuria, characterized by altered sulfur metabolism, intellectual disability, and skeletal anomalies. Understanding CBS's role could unveil new therapeutic strategies for managing homocystinuria and related disorders.