Binding free energy predictions of farnesoid X receptor (FXR) agonists using a linear interaction energy (LIE) approach with reliability estimation: application to the D3R Grand Challenge 2
出版年份 2017 全文链接
标题
Binding free energy predictions of farnesoid X receptor (FXR) agonists using a linear interaction energy (LIE) approach with reliability estimation: application to the D3R Grand Challenge 2
作者
关键词
Binding free energy prediction, Linear interaction energy, Applicability domain, Reliability estimation, Drug Design Data Resource, D3R Grand Challenge 2
出版物
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume 32, Issue 1, Pages 239-249
出版商
Springer Nature
发表日期
2017-09-12
DOI
10.1007/s10822-017-0055-0
参考文献
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