Ontology highlight
ABSTRACT:
SUBMITTER: Sun XQ
PROVIDER: S-EPMC4076596 | biostudies-literature | 2014 Feb
REPOSITORIES: biostudies-literature
Sun Xian-qiang XQ Chen Lei L Li Yao-zong YZ Li Wei-hua WH Liu Gui-xia GX Tu Yao-quan YQ Tang Yun Y
Acta pharmacologica Sinica 20131216 2
<h4>Aim</h4>To develop a novel 3D-QSAR approach for study of the epidermal growth factor receptor tyrosine kinase (EGFR TK) and its inhibitors.<h4>Methods</h4>One hundred thirty nine EGFR TK inhibitors were classified into 3 clusters. Ensemble docking of these inhibitors with 19 EGFR TK crystal structures was performed. Three protein structures that showed the best recognition of each cluster were selected based on the docking results. Then, a novel QSAR (ensemble-QSAR) building method was devel ...[more]