Number of simulations with optimal number of neighbor k for the three models (pocket-ligand pair, pocket-only, ligand-only).
收藏Figshare2015-12-02 更新2026-04-29 收录
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https://figshare.com/articles/dataset/_Number_of_simulations_with_optimal_number_of_neighbor_k_for_the_three_models_pocket_ligand_pair_pocket_only_ligand_only_/727262
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This was performed on k-nearest neighbor prediction approach using 100 simulations of a 10-fold simple cross-validation, testing k values from 2 to 20. The optimal is (k = 3) for pocket-ligand pair models on 50/100 simulations, (k = 3) or pocket-only models on 82/100 simulations, (k = 7) for ligand-only models on 19/100 simulations.
创建时间：
2015-12-02
