PDF《MAESTRO - Additional Results》

5 4 Agents and SSF Performance Here we present the performance of the SSFs (MAESTRO-Score) and the three agent types. The data shown in the following table, are the results of ten repeats for each experiment. In case of the n-fold validation experiments the folds were randomly de?ned for each repeat. For the blind-test experiment on the SP2 set (350 mutants), MAESTRO and therewith its agents were trained ten times on the remaining

2298 mutants of the SP1 set. Data Pearson'

s ρ Spearman'

s ρ σ (kcal/mol) set Validation Agent Type avg.[min.,max.] avg.[min.,max.] avg.[min.,max.] SP1 5-fold MAESTRO 0.68 [0.67, 0.68] 0.66 [0.65, 0.67] 1.11 [1.10, 1.12] MAESTRO No S.A. 0.63 [0.62, 0.63] 0.63 [0.62, 0.63] 1.20 [1.19, 1.21] NN Agents 0.67 [0.63, 0.71] 0.65 [0.60, 0.69] 1.12 [1.05, 1.18] SVM Agents 0.68 [0.65, 0.72] 0.67 [0.65, 0.71] 1.09 [1.03, 1.11] MLR Agents 0.56 [0.56, 0.56] 0.57 [0.57, 0.57] 1.58 [1.58, 1.59] MAESTRO-Score 0.45 0.43 - SP2 blind MAESTRO 0.69 [0.68, 0.70] 0.65 [0.63, 0.67] 1.15 [1.13, 1.17] MAESTRO No S.A. 0.67 [0.65, 0.68] 0.63 [0.61, 0.65] 1.18 [1.16, 1.21] NN Agents 0.66 [0.63, 0.69] 0.62 [0.57, 0.66] 1.20 [1.16, 1.24] SVM Agents 0.67 [0.65, 0.69] 0.65 [0.63, 0.67] 1.17 [1.15, 1.20] MLR Agents 0.61 [0.61, 0.61] 0.57 [0.57, 0.57] 1.53 [1.53, 1.53] MAESTRO-Score 0.56 0.49 - SP3 20-fold MAESTRO 0.83 [0.82, 0.84] 0.80 [0.79, 0.81] 1.05 [1.03, 1.08] MAESTRO No S.A. 0.76 [0.75, 0.77] 0.75 [0.74, 0.76] 1.23 [1.21, 1.25] NN Agents 0.82 [0.80, 0.84] 0.79 [0.78, 0.81] 1.04 [0.99, 1.09] SVM Agents 0.82 [0.78, 0.86] 0.80 [0.76, 0.84] 1.03 [0.93, 1.14]........