Ligand-protein interaction diagram of hTS-inhibitor complex (compound 2 in the training set).

<p>The pharmacophore mapping of the same compound is also illustrated. HBA, hydrogen bond acceptor; HBD, hydrogen bond donor; HY_AR, hydrophobic aromatic. The locations of amino acid residues are represented in rectangular boxes, where pink and green colors denote both the hydrogen bond acceptor/donor and nonpolar contacts, respectively.