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Fig. 1 | Journal of Cheminformatics

Fig. 1

From: Beware of ligand efficiency (LE): understanding LE data in modeling structure-activity and structure-economy relationships

Fig. 1

Avogadro statistics—two molecules, MW1 (Da) and MW2 (Da), a can be scaled to a substance and can agglomerate NA molecules using mole metrics. The weight of the substances will be MW1 (g/mol) and MW2 (g/mol), respectively (b). Alternatively, mapping c can be performed in order to maintain a steady substance weight, e.g. of 1 g, and then the number of molecules will be different for two molecules each time and will have a value of 1/MW1 and 1/MW2, respectively. A virtual 1 (Da) fragment is indicated in blue

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