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A Structure-Based Approach for Mapping Adverse Drug Reactions to the Perturbation of Underlying Biological Pathways

Figure 1

An illustration of the inference method.

Drug-pathway interactions are inferred from the results of protein-ligand docking. The KEGG database [16] is used to map proteins to biological pathways. The SIDER database [15] associates drugs with their observed ADRs. In the docking phase each drug (orange star) is docked against each protein (purple diamond) producing a set of docking results (green triangles). Then, two phases of logistic regression are used to select those associations that are statistically significant. In phase-I, logistic regression with L1-regularization is used to infer a set of informative connections between pathways (blue circles) and ADRs (red squares). In phase-II, a second logistic-regression model selects the associations selected from phase-I that are statistically significant under multiple hypothesis correction (see Methods section).

Figure 1

doi: https://doi.org/10.1371/journal.pone.0012063.g001