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. Author manuscript; available in PMC: 2022 Apr 13.
Published in final edited form as: J Chem Theory Comput. 2021 Mar 30;17(4):2054–2064. doi: 10.1021/acs.jctc.0c01244

Figure 2. Molecular features indicative of inhibitor potency.

Figure 2.

a) Absolute coefficients averaged over 100 rounds of shuffle-split cross validation. 9 features have coefficients larger than 0.02 (dashed horizontal line) b) Hierarchical clustering of the top 9 features according to coefficients c) Features with top 9 coefficients mapped onto the structure of protease–DRV complex. vdW interactions shown in orange, RMSF in yellow, torsion angle in blue and hydrogen bond in purple.