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From pharmacophore to leads: Bioactive compound discovery via computer‐aided techniques
Author(s) -
Yuan ShenGang,
Luo ShiWei,
Chai GeQing,
Yao JianHua,
Chen HaiFeng,
Zheng ChongZhi
Publication year - 1999
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19990170306
Subject(s) - pharmacophore , chemistry , computer aided , drug discovery , biochemical engineering , computer aided design , combinatorial chemistry , computer science , programming language , stereochemistry , engineering , biochemistry , operating system
Based on the concept of Green Chemistry, a new procedure of finding bioactive compounds and their synthetic routes by computer‐aided techniques was proposed. The procedure consists of pharmacopoeia search against a 3D structural database of natural products for lead discovery and computer‐aided synthesis design for avoiding un useful 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. Thus, it is shown that chemical computer‐aided design (CAD) is an indispensable part of Green Chemistry.