13321_2019_376_MOESM1_ESM.docx (7.8 MB)

MOESM1 of Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold hopping capability

journal contribution

posted on 2019-08-09, 04:04 authored by Oliver Laufkötter, Noé Sturm, Jürgen Bajorath, Hongming Chen, Ola Engkvist

Additional file 1. Additional figures and table.

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Horizon 2020

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Machine learning Random forest High throughput screening Activity prediction HTSFP ECFP Circular fingerprints Scaffold hopping

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