【作者】 邵学广； 徐筱杰；

【Author】 Shao Xueguang, Xu Xiaojie (1Department of Chemistry, Nankai University, Tianjin 300071; 2College of Chemistry & Molecular Engineering, Peking University, Beijing 100871)

【机构】 南开大学化学系； 北京大学化学与分子工程学院；

【摘要】 <正>一、化学信息学在社会与经济可持续发展中的地位与重要性随着化学信息的大量积累及计算机与网络技术的飞速发展,"化学信息学"已成为化学学科的重要分支之一,在社会与经济发展中发挥着越来越重要的作更多还原

【Abstract】 Chemoinformatics has played a very important role in design of functional molecules and materials, evaluation and quality control of industrial products, environmental analysis and control, life and health of human being, diagnoses of diseases, data mining, analyses of complex systems, development of intelligent instruments, and exploration of new products. During 2006 - 2008, significant progresses were achieved in theoretical chemistry, molecular simulation and modeling, chemometrics, data mining, and organization of the chemical resources on Internet. Successful works were done in computational chemistry. Molecular simulation showed its power in explanation of biological and chemical phenomena. New optimization methods with high efficiency were proposed. Advances in molecular design, virtual high through-put screening and QSAR were achieved. Creative results were obtained in chemometrics studies, especially in high-dimensional data analysis and spectroscopic analysis of complex samples. Efforts were also made in development of chemical software and organization of chemical resources on Internet. With the accumulation of more chemical information and the progress in computer sciences and network technology, chemoinformatics will play a more important role in chemical data mining and knowledge discovery, and thus, will be a powerful discipline in chemistryand related fields. Research progresses in chemoinformatics will provide a firm theoretical background and powerful techniques in economic growth and society advance.更多还原