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. Author manuscript; available in PMC: 2017 Sep 3.
Published in final edited form as: J Comput Aided Mol Des. 2016 Sep 3;30(9):761–771. doi: 10.1007/s10822-016-9960-x

Fig. 3.

Fig. 3

Structure-based descriptors used to train machine learning models. Italicized features are computed outside of smina and include solvent accessible surface area (SASA) atom type specific solvation terms (es_1 –es_6) and buried-ness terms (bfO, bfN).