Our approach is based on active contours.
An ambitious aim in each experiment is to disclose active structures based on new scaffolds.
The enrichment of active structures that are based on different scaffolds emerged to an additional important goal of VS experiments.
The Scaffold Tree provides a structure based classifiction of chemical compounds based on their scaffolds.
Drugs based on these natural scaffolds show diverse activities including anticancer, antiparasitic, antifungal and antiviral action.
In order fully to exploit the BPII pocket of the active BRAF conformation, we designed novel type I BRAF inhibitors based on this scaffold, but with an H-bond donor pyrazole heterocycle substituent on 'ring B', as a potential functional bioisostere of indanoneoxime and chlorophenol.
Chemical Abstracts Service (CAS) [39] offers a SubScape tool for visualisation and browsing based on scaffolds.
Nanomolar αvβ3 antagonists based on these new scaffolds were prepared.
Inhibitors based on other molecular scaffolds with preferential specificity towards UCHs have also been reported.
Performance was assessed based on the number of active scaffolds selected after four rounds of iterative informative library design.
