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.
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.
Our high-tech, dedicated method is applied to construct targeted libraries.
Fig. 1. The sreening workflow of Receptor.AI
Our methodology leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide spectrum of biological functions.
Our library is unique due to several crucial aspects:
partner
Reaxense
upacc
P01040
UPID:
CYTA_HUMAN
Alternative names:
Cystatin-AS; Stefin-A
Alternative UPACC:
P01040; Q6IB90
Background:
Cystatin-A, also known as Cystatin-AS and Stefin-A, plays a pivotal role in skin health as an intracellular thiol proteinase inhibitor. It is crucial for desmosome-mediated cell-cell adhesion in the epidermis's lower levels, ensuring skin integrity and resilience.
Therapeutic significance:
Peeling skin syndrome 4 (PSS4), a genodermatosis characterized by congenital exfoliative ichthyosis, is linked to variants affecting the gene encoding Cystatin-A. Understanding the role of Cystatin-A could open doors to potential therapeutic strategies for managing PSS4, highlighting its significance in dermatological research and treatment.