Skip to main content

Advertisement

Springer Nature is making SARS-CoV-2 and COVID-19 research free. View research | View latest news | Sign up for updates

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