Systems pharmacology aims to understand drug actions on a multi-scale from atomic details of drug-target interactions to emergent properties of biological network and rationally design drugs targeting an interacting network instead of a single gene. Multifaceted data-driven studies, including machine learning-based predictions, play a key role in systems pharmacology. In such works, the integration of multiple omics data is the key initial step, followed by optimization and prediction. Here, we describe the overall procedures for drug-target association prediction using REMAP, a large-scale off-target prediction tool. The method introduced here can be applied to other relation inference problems in systems pharmacology.
Keywords: Big data; Collaborative filtering; Drug repurposing; Machine learning; Off-target identification.