Adverse effects of drugs (AEDs) continue to be a major cause of drug withdrawals in both development and postmarketing. While liver-related AEDs are a major concern for drug safety, there are few in s
A large amount of bioactivity assay data is already accumulated in public databases, but the integration of these data sets for quantitative structure–activity relationship (QSAR) studies is not strai
Structurally similar molecules tend to have similar properties, i.e. closer molecules in the molecular space are more likely to yield similar property values while distant molecules are more likely to
