Article title

Abstract

Keywords

Introduction

Materials and methods

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

Results and discussion

QSAR modeling

kNN-based QSAR modeling

Addition of exclusion volumes and ROC curve analysis

Ligandfit and libdock

NCI search query and in vitro biossay

Conclusion

Acknowledgments

References

Supplementary material