Figure 1.

Structure-based pharmacophore generation. (A) Residues of wild type hDHFR active site complementing pharmacophoric features are shown as a thin stick. Bound inhibitor (MTX) is shown as a light blue colored thick stick model. HBA, HBD, RA, and NI are colored as green, magenta, orange and blue respectively. (B) Residues of mutant hDHFR active site complementing pharmacophoric features are shown as a thin stick. Bound inhibitor (MTX) is shown as a pink-colored thick stick model. HBA, HBD, RA, and NI are colored as green, magenta, orange and blue respectively. (C) Interfeature distance illustration of WT-pharma (D) Interfeature distance illustration of MT-pharma.