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.
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.
In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.
We use our state-of-the-art dedicated workflow for designing focused libraries.
Fig. 1. The sreening workflow of Receptor.AI
By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.
Our library stands out due to several important features:
partner
Reaxense
upacc
P06396
UPID:
GELS_HUMAN
Alternative names:
AGEL; Actin-depolymerizing factor; Brevin
Alternative UPACC:
P06396; A2A418; A8MUD1; A8MYN7; B7Z373; B7Z5V1; F5H1A8; Q5T0I2; Q8WVV7
Background:
Gelsolin, encoded by the gene with the accession number P06396, is a calcium-regulated, actin-modulating protein. It plays a crucial role in actin filament dynamics by binding to the plus ends of actin monomers or filaments, thus preventing monomer exchange and promoting filament assembly or severance. Gelsolin's involvement in ciliogenesis underscores its importance in cellular structure and motility.
Therapeutic significance:
Gelsolin is implicated in Amyloidosis 5, a hereditary condition characterized by amyloid deposition leading to a range of symptoms from cranial neuropathy to severe systemic diseases such as amyloid cardiomyopathy. Understanding the role of Gelsolin in this pathology could pave the way for innovative therapeutic strategies targeting the underlying molecular mechanisms.