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

Abstract

Based on the concept of Green Chemistry, a new procedure of finbng bioactive compounds and their synthetic routes by computer-aided techniques wm proposed. ?he procedure consists of pharmacophore search against a 3D structural database of natural products for lead discovery and computer-aided synthesis design for avoiding unwefd synthetic experiments. This work demonstrated that computer aided drug design and synthesis design would help us to make the consideration of environmental concerns systematically, rather than having to deal later with the unnecessary waste chemicals. ?bus, it is shown that chemical computer-aided design (CAD) is an indispensable prut of Green Chemistry.