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Fig. 6 | Journal of Cheminformatics

Fig. 6

From: Bayesian optimization for conformer generation

Fig. 6

Champion rate: percentage of conformers with lower energy than Confab recovered by BOA with EI, BOA with LCB, and uniform random search. The error bars show the variation in the trials. It can be seen that both variants of BOA recover a lower energy conformer than Confab much more often than uniform random search, although the overall recovery rate drops as the number of rotatable bonds increases. A maximum of 100 iterations was used for molecules with four or more rotatable bonds and 50 iterations otherwise

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