The structural similarity network of compounds is created through the similarity matrix of drugs. This matrix is derived from the function calcDrugFPSim from the Rcpi package which calculates the drug molecules' similarity derived by their molecular fingerprints. Choose the Similarity Metric as well as the cutoff thresolhd in [0, 1] for the edge drawing on the network. The graph is drawn through vis.js. One sdf file might act as the reference network, while the other is composed of the compounds which the user wants to query against the reference set in order to find the closest structural neighbors. • Step 1. Please, Upload reference set * in ".sdf" format. • Step 2. Please, Upload test set * in ".sdf" format.
• Step 3. Similarity Metric: 1. Tanimoto 2. Euclidean 3. Cosine 4. Dice 5. Hamming Toggle metric details
• Step 4. Edge Threshold [0-1]:
• Final Step.
Launched on Dec 30th, 2011 Updated on Sep 27th, 2019