Drug repositioning using in silico compound profiling

Drug repositioning is a current strategy to find new uses for existing drugs, patented or not, and for late-stage candidates that failed for lack of efficacy.

In silico profiling of several marketed drugs (methadone, rapamycin, saquinavir and telmisartan) was performed, exploiting a vast amount of published information. Similar compounds were assessed in terms of target-activity profiles for major drug-target families. In silico profiles were visualized within an interactive heat map and detailed analysis was performed associated with the accessible current knowledge.

Based on a basic principle assuming that similar molecules share similar target activity, new potential targets and, therefore, opportunities of potential new indications have been identified and discussed.