Using diffusion distances for flexible molecular shape comparison |
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| Authors: | Yu-Shen Liu Qi Li Guo-Qin Zheng Karthik Ramani William Benjamin |
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| Affiliation: | (1) School of Software, Tsinghua University, Beijing, 100084, China;(2) Key Laboratory for Information System Security, Ministry of Education of China, Beijing, China;(3) Tsinghua National Laboratory for Information Science and Technology, Beijing, China;(4) Purdue University, West Lafayette, IN, USA |
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| Abstract: | Background Many molecules are flexible and undergo significant shape deformation as part of their function, and yet most existing molecular shape comparison (MSC) methods treat them as rigid bodies, which may lead to incorrect shape recognition. |
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