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. 2023 Mar 8;6:0075. doi: 10.34133/research.0075

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Copyright © 2023 Jie Dong et al.

Exclusive licensee Science and Technology Review Publishing House. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution License 4.0 (CC BY 4.0).

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Fig. 2. — The explanation of the selected B-MvsP model. (A) The 9 most important MACCS keys that were codetermined in the Top15 of SHAP and feature importance methods driven by LightGBM algorithm. The bars represent the relative value of feature importance after Min-Max normalization (dark cyan, SHAP; claret, feature importance). The MACCS 166 is not applicable and represents whether a structure has disconnected fragments. (B) The SHAP values for the top 10 MACCS keys from the MACCS-LightGBM model. (C) The SHAP values for the top 10 MOE 2D descriptors from the 2D-LightGBM model.