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.
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 method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.
Several key aspects differentiate our library:
partner
Reaxense
upacc
P03956
UPID:
MMP1_HUMAN
Alternative names:
Fibroblast collagenase; Matrix metalloproteinase-1
Alternative UPACC:
P03956; P08156
Background:
Interstitial collagenase, also known as Matrix metalloproteinase-1 and Fibroblast collagenase, plays a crucial role in the degradation of collagens of types I, II, III, VII, and X. This enzymatic activity is essential for tissue remodeling and repair. Additionally, it has a unique interaction with the HIV Tat protein, reducing its neurotoxic effects.
Therapeutic significance:
Understanding the role of Interstitial collagenase could open doors to potential therapeutic strategies. Its ability to cleave various collagens and interact with viral proteins highlights its potential as a target for developing treatments for tissue-related disorders and mitigating viral-induced neurotoxicity.