Figure 6

TMACC interpretation of DHFR inhibitors. TMACC activity colour scheme: red for very negative activity; orange for negative activity; green for neutral ctivity; yellow for positive activity and blue for very positive activity. A) Molecule 202; the 2-amino group, N1 nitrogen and N8 nitrogen are shown to provide a negative contribution to the activity of the molecule. The 4-amino group, 5 methyl, 10 methyl and the methyl group of the benzylmethoxy are all shown to provide a positive contribution to the activity of the molecule. B) molecule 22, trimetrexate; the 2-amino group and N1 nitrogen are both shown to provide a negative contribution to the activity of the molecule. The 4-amino group, 5 methyl, C8 carbon and the methyl groups of the benzylmethoxy groups are all shown to provide a positive contribution to the activity of the molecule. C) molecule 189; the 2-amino group, N1 nitrogen and N8 nitrogen are shown to contribute negatively to the activity of the molecule. The 4-amino, 9 methyl and the methyl groups of the benzylmethoxy groups are all shown to provide a positive contribution to the activity of the molecule.