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Fig. 2 | Journal of Cheminformatics

Fig. 2

From: eTOX ALLIES: an automated pipeLine for linear interaction energy-based simulations

Fig. 2

Iterative LIE fitting of a model calibrated using k training compounds (Cpds) for which n simulations are run (note that n can be different per Cpd). The final model will contain simulation results for the number of poses (looped over using index j) for which the standard deviation error in prediction (SDEP) is lowest as determined in leave-one-out (LOO) cross validation. Note that \(\Delta V_{i}\)’s are averaged over two MD simulations starting from different atomic starting velocities

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