T352:Lounkine:Integration of Compound Structure and Activity with Clinical Adverse Drug Reactions

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 Eugen Lounkine1, Dmitri Mikhailov1, Laszlo Urban1, Jeremy Jenkins1, Steven Whitebread1, Jacques Hamon2

1Novartis Institutes for Biomedical Research, Cambridge, MA, USA
2Novartis Institutes for Biomedical Research, Basel, Switzerland

Adverse drug reactions (ADRs) represent a valuable, albeit limited, data source about complex, phenotypic effects of drugs in humans. In order to exploit the full potential of this information, both for increasing compound safety and drug repositioning opportunities, it needs to be integrated with the wealth of bioactivity data and chemical descriptors currently available for drugs and other compounds. Statistical and knowledge-based computational approaches allow for associations of adverse events with targets of marketed drugs.

A key challenge is the extrapolation of ADR data to targets and chemical space not yet covered by marketed drugs. This can be achieved by assessment of compounds selective against ADR-associated targets in large bioactivity databases. Thus, potential liabilities of compounds binding targets not covered by marketed drugs can be suggested together with chemical changes to compounds that increase their selectivity for primary vs. off-targets.

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