Pharmacophore modeling, molecular docking and molecular dynamics simulations toward identifying lead compounds for Chk1

Yaping Li,Jiale Peng,Yeheng Zhou,Penghua Li,Yingying Li,Xingyong Liu, Abu Nasar Siddique,Li Zhang,Zhili Zuo

Computational Biology and Chemistry（2018）

引用 4|浏览11

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摘要

•Identified potential inhibitors of Chk1 by using similarity search, pharmacophore modeling, molecular docking and molecular dynamics simulations.•A “similarity searching” strategy was performed for finding potential Chk1 inhibitors.•A combination of fast docking program (LibDock) and accurate docking program (GOLD).

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关键词

Checkpoint kinase 1 inhibitor,Virtual screening,Pharmacophore modeling,Molecular docking,Molecular dynamics simulations

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