-
Ambiguity of non-systematic chemical identifiers within and between small-mol...
Background A wide range of chemical compound databases are currently available for pharmaceutical research. To retrieve compound information, including structures, researchers... -
Bioalerts: a python library for the derivation of structural alerts from bioa...
Background Assessing compound toxicity at early stages of the drug discovery process is a crucial task to dismiss drug candidates likely to fail in clinical trials. Screening... -
Leveraging 3D chemical similarity, target and phenotypic data in the identifi...
Background Drug-target identification is crucial to discover novel applications for existing drugs and provide more insights about mechanisms of biological actions, such as... -
Badapple: promiscuity patterns from noisy evidence.
Background Bioassay data analysis continues to be an essential, routine, yet challenging task in modern drug discovery and chemical biology research. The challenge is to infer...
