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Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold hopping capability.
Oliver Laufkötter
Noé Sturm
Jürgen Bajorath
Hongming Chen
Ola Engkvist
Published in:
J. Cheminformatics (2019)
Keyphrases
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prediction accuracy
structural information
prediction algorithm
prediction error
prediction model
real time
data mining
feature selection
fingerprint verification