Figure 4.

Construction of the subtree for two best leaves of the trypsin coulomb contact dataset.

Notes: Number of compounds in the main tree: 1588, in the subtree: 127. (A) Tree representation of the results for the clustering of the full dataset and fingerprints. Top panels: fingerprints for the vectors of the main tree and subtree of the coulomb contact dataset. Bottom panels: fingerprints for the HB and lipophilic contacts 2 vectors mapped to the coulomb contact selection subtree. Key contacts are pointed out. (B) AuPosSOM scoring ROC curves for the coulomb contact subtree scored using three types of contact vectors.