Editing Quantitative structure–activity relationship (section)

=== Graph based ===
Similarly to string-based methods, the molecular graph can directly be used as input for QSAR models,<ref>{{cite journal |last1=Merkwirth |first1=Christian |last2=Lengauer |first2=Thomas |title=Automatic Generation of Complementary Descriptors with Molecular Graph Networks |journal=Journal of Chemical Information and Modeling |date=1 September 2005 |volume=45 |issue=5 |pages=1159–1168 |doi=10.1021/ci049613b|pmid=16180893 }}</ref><ref>{{cite journal |last1=Kearnes |first1=Steven |last2=McCloskey |first2=Kevin |last3=Berndl |first3=Marc |last4=Pande |first4=Vijay |last5=Riley |first5=Patrick |title=Molecular graph convolutions: moving beyond fingerprints |journal=Journal of Computer-Aided Molecular Design |date=1 August 2016 |volume=30 |issue=8 |pages=595–608 |doi=10.1007/s10822-016-9938-8|pmid=27558503 |pmc=5028207 |arxiv=1603.00856 |bibcode=2016JCAMD..30..595K }}</ref> but usually yield inferior performance compared to descriptor-based QSAR models.<ref>{{cite journal |last1=Jiang |first1=Dejun |last2=Wu |first2=Zhenxing |last3=Hsieh |first3=Chang-Yu |last4=Chen |first4=Guangyong |last5=Liao |first5=Ben |last6=Wang |first6=Zhe |last7=Shen |first7=Chao |last8=Cao |first8=Dongsheng |last9=Wu |first9=Jian |last10=Hou |first10=Tingjun |title=Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models |journal=Journal of Cheminformatics |date=17 February 2021 |volume=13 |issue=1 |pages=12 |doi=10.1186/s13321-020-00479-8|pmid=33597034 |pmc=7888189 |doi-access=free }}</ref><ref>{{cite journal |last1=van Tilborg |first1=Derek |last2=Alenicheva |first2=Alisa |last3=Grisoni |first3=Francesca |title=Exposing the Limitations of Molecular Machine Learning with Activity Cliffs |journal=Journal of Chemical Information and Modeling |date=12 December 2022 |volume=62 |issue=23 |pages=5938–5951 |doi=10.1021/acs.jcim.2c01073|pmid=36456532 |pmc=9749029 }}</ref>