Skip to main content


Fig. 3 | Journal of Cheminformatics

Fig. 3

From: Bayesian optimization for conformer generation

Fig. 3

Energy difference versus number of rotatable bonds: BOA and uniform random search. The red dotted line indicates no energy difference between the lowest energy conformation found by the search algorithm and that found by Confab. The black line indicates the median energy difference of the uniform random search. Note that the median (213 kcal/mol) for molecules with six rotatable bonds is not shown in figure. The blue and orange groups show the result for BOA with EI, and BOA with LCB, respectively

Back to article page