Skip to main content


Fig. 8 | Journal of Cheminformatics

Fig. 8

From: Bayesian optimization for conformer generation

Fig. 8

Average computational time for BOA with two difference acquisition function (EI or LCB) and different number of evaluations (50 or 100). Five molecules were randomly sampled for each rotor. The average computational time increases as number of rotatable bonds increase, but is primarily dominated by the number of conformers generated

Back to article page