Identification of estrogen receptor α ligands with virtual screening techniques
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- 作者：Sanna P. Niinivehmasa ; 1 ; Elangovan Manivannana ; b ; 1 ; Sanna Rauhamä ; kia ; Juhani Huuskonenc ; Olli T. Pentikä ; inena ; olli.t.pentikainen@jyu.fi" class="auth_mail" title="E-mail the corresponding author
- 关键词：3D-QSAR ; three-dimensional quantitative structure-activity relationship ; AUC ; area under curve ; CAMD ; computer-aided molecular discovery ; CPH ; common pharmacophore hypothesis ; DUD ; directory of useful decoys ; ERα ; estrogen receptor alpha ; MD ; molecular dynamics ; NIB ; negative image-based ; PAINS ; pan assay interference compounds ; ROC ; receiver operating characteristics ; SERM ; selective ER modulator ; VS ; virtual screening
- 刊名：Journal of Molecular Graphics and Modelling
- 出版年：2016
- 出版时间：March 2016
- 年：2016
- 卷：64
- 期：Complete
- 页码：30-39
- 全文大小：1866 K
文摘
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Validation of commonly used virtual screening methods demonstrates differences in their ability to identify active molecules.
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Known active ligand was identified from the widely-used benchmarking decoy molecule set.
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Virtual screening based discovery identified several estrogen receptor alpha ligands.