Several drugs have been generated based on the inhibition of TACE activity or TNF-α

Molecular modeling

Data set

Data sets

Pharmacophoric hypotheses generation

Assessment and clustering of the generated pharmacophore hypotheses

KNN-based descriptor selection

ROC curve analysis

Addition of exclusion volumes

Preparation of TACE protein structure

TACE ligands libdocking

Ligandfit docking

In‑silico screening of NCI database

In vitro TACE inhibition bioassay

QSAR modeling

kNN-based QSAR modeling

Addition of exclusion volumes and ROC curve analysis

Ligandfit and libdock

NCI search query and in vitro biossay

Abbreviations used