农药科技创新报告－杨新玲.ppt

报告提纲 一、农药科技创新的必要性 一、农药科技创新的必要性 2.2 农药创制体系形成并稳步发展 “九.五” ：南北两个农药创制中心的建设，标志着我国农药创制研究的正式起步 “十.五”： 新农药创制研究与产业化关键技术开发 “十一五”：农药创制工程 “十二五”：绿色生态农药的研发与产业化 昆虫的生长发育与调控 In silico is an expression used to mean "performed on computer or via computer simulation”. In Chemistry, it is combined by three methods: data_based, logic_based and principle_based. The In silico platform for pesticide design which is supported by database (DB) (commercial and in house), software (Soft.) (commercial and authorized) and knowledge base (KB) (in house). At present, web-based in house pesticide, target, pKa, logP, metabolite database were created; several knowledge bases and screening rules were established; prediction systems of carcinogenic toxicity, mutagenic toxicity and acute toxicity were authorized. There are 14 authorized software in the platform. All in house databases, knowledge bases and authorized software have been applied in pesticide design, environmental protection. In addition, Professor Yang proposed the strategy of conformational flexibility analysis to guide molecular design of enzyme inhibitors. For example, by optimizing the interactions with the conformationally flexible protein residues, they successfully designed a sub-nanomoloar bcl inhibitor,. Compared with the lead compound, its potency was 522-folds improved. Very interestingly, they also found that the conformational flexibility of inhibitors correlates with the ability of anti-resistance. The more flexible, the higher the ability of its anti-resistance. Under the guide of this theory, they reported the first rational design of conformationally flexible AHAS inhibitors as anti-resistance leads. Fortunately we got financial support from the Ministry of Science and Technology, the green pesticide became a program of the national 973 Project, the keywords for this program were green pesticide, leads, target. The program will last for ten years, which contains 2 stragteyies, 4 routes, 2 platforms, 7 subjects. Xi zhen’s