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Fig. 5 | Journal of Cheminformatics

Fig. 5

From: Bayesian optimization for conformer generation

Fig. 5

Examples where BOA found lower energies than Confab: a for omegacsd-FUPFIF, the lowest energy Confab found was 117 kcal/mol, while for BO, it was 70 kcal/mol; b for omegacsd-CDBMPI10, the lowest energy Confab found was 150 kcal/mol, while for BO: 118 kcal/mol; c for omegapdb-1sn5, the lowest energy Confab found was 131 kcal/mol, while for Bayesian optimization, it was: 99 kcal/mol. The lowest energy conformations found by Confab and BOA are shown in green and orange respectively. Figures are generated by PyMOL

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