From pharmacophore to leads: Bioactive compound discovery via computer-aided techniques

Based on the concept of Green Chemistry, a new procedure of finding bioacti ve compounds and their synthetic routes by computer-aided techniques was pr oposed. The procedure consists of pharmacophore search against a 3D structu ral database of natural products for lead discovery and computer-aided synt hesis design for avoiding unuseful synthetic experiments. This work demonst rated that computer aided drug design and synthesis design would help us to make the consideration of environmental concerns systematically, rather th an having to deal later with the unnecessary waste chemicals. Thus, it is s hown that chemical computer-aided design (CAD) is an indispensable part of Green Chemistry.