Yes SIR! On the structure–inactivity relationships in drug discovery
Drug Discovery Today(2022)
摘要
•Inactivity data is helpful.•Structure-Inactivity Relationships (SIRs) are valuable in drug discovery.•Machine and deep learning benefit from SIRs.•The inactivity data gap in the literature limits the use of in silico approaches.•Authors tend to publish novel datasets over exhaustive data sets.
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关键词
Chemoinformatics,Database,Data mining,Negative data,Open science,QSPR
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