Figure 1.

Examples of CSMs and non-CSMs. Represented on the left are the three most diverse CSMs (used as queries in this study) identified for the HIV-1 protease, paired box protein Pax-8 and mu opioid receptor, and on the right the five most diverse non-CSMs (representing the knowledge base compounds). More details on the automated and unbiased procedure employed for selecting these example compounds are provided in the Compilation of a Test Set for Target Prediction section in the Methods section.