Fig. 6

Pairwise similarity between inhibitors of TNF-α trimer and non-nucleoside inhibitors of HIV-1 reverse transcriptase. Recently described TNF-α trimer inhibitors (n = 3) were compared to non-nucleoside inhibitors of HIV-1 RT (sc-PDB set, n = 122). Pairs with similarity measures scored above each descriptor-specific threshold (red dashed line) were considered similar. (Top left) 2D similarity estimated by a Tanimoto metric using Morgan2 circular fingerprint, (Top right) 2D similarity estimated by a Tanimoto metric using 166 MACCS public keys. (Bottom) 3D shape comparison (ROCS) estimated by the TanimotoCombo metric