期刊名称：International Journal of Computer Science Issues
印刷版ISSN：1694-0784
电子版ISSN：1694-0814
出版年度：2011
卷号：8
期号：4
出版社：IJCSI Press
摘要：Natural products with biological activity are of considerable interest to drug discovery community and a structural library of such compounds serves as data set for insilico experiments to predict the target specific activity before screening them in in-vitro experiments. This work leverages open source scientific tools to create a database of such compounds library in Structure Data Format with 3D coordinates which in turn may be used as an input file for various applications.
关键词：Natural Product library; SD file; ChemSketch; Open Babel
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