| [1] Guenter, G. "Reaction Information Retrieval: Problems and Solutions", Fourth National Chemical Information Symposium, Colby College, ME, U. S. A., June 2001.[2] Satoh, H.; Funatsu, K. J. Chem. Inf. Comput. Sci. 1995, 35, 34.[3] Satoh, K.; Funatsu, K. J. Chem. Inf. Comput. Sci. 1999, 39, 316.[4] Wang, K.; Wang, L.-S.; Yuan, Q.; Luo, S.-W.; Yao, J.-H.; Yuan, S.-G.; Zheng, C.-Z.; Brandt, J. J. Mol. Graphics Modell. 2001, 19, 427.[5] The hydrogen atom is often implicitly described in reaction data, as shown in Figure 1. In order to indicate that a hydrogen atom takes part in the reaction, the implicitly described hydrogen in the reaction pattern is explicitly depicted and marked by a square frame. (在反应数据中,氢原子一般都是隐含表示的,如图1中上部的反应.由于本反应涉及到氢原子,为了更清楚的说明,在图1的反应模式中就将隐含氢显式表示了,并用方框表示在原始数据中是隐含表示的这部分数据.)[6] MDL Reaction Database, MDL Information Systems, Inc. http://www.mdli.com.[7] Alexander, G.; Alexander, T. J. Chem. Inf. Comput. Sci. 2003, 43, 144.[8] Matthias, B.; Bernd, B.; Torsten, S.; William, K.; Timothy, M.; Timothy, C. J. Med. Chem. 2002, 45, 3345.[9] Durant, J.-L.; Leland, B.-A.; Henry, D.-R.; Nourse, J.-G. J. Chem. Inf. Comput. Sci. 2002, 42, 1273.[10] McGregor, M. J.; Pallai, P. V. J. Chem. Inf. Comput. Sci. 1997, 37, 443.[11] Xue, L.; Bajorath, J. J. Chem. Inf. Comput. Sci. 2002, 42, 757.[12] Yao, J.-H.; Zhu, Q.; Li, F.; Yuan, S.-G.; Chen, H.-F. Chinese Patent 03141642.x, 2003 (in Chinese).(姚建华, 朱倩, 李丰, 袁身刚, 陈海峰, 中国专利03141642.x, 2003.)[13] Malinowski, E. R.; Howery, D. G. Factor Analysis in Chemistry, Wiley-Interscience, New York, 1980.[14] ReactAnalys is a program developed by the Key Laboratory of Computer Chemistry. It is used for cluster analysis of chemical structures and reactions. For more information about this program, you can contact with the authors. (ReactAnalys是由中国科学院计算机化学重点实验室开发的用于对化学结构和反应进行聚类分析的程序,需进一步了解该程序可与作者联系.)[15] Andrew, T. B.; Willett, P. J. Chem. Inf. Comput. Sci. 1987, 27, 152.[16] Yuan, S.-G.; Zhao, X.; Zheng, C.-Z. Anal. Chim. Acta 1990, 235, 239. |
