Fast 3D shape screening of large chemical databases through alignment-recycling |
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| Authors: | Fabien Fontaine Evan Bolton Yulia Borodina Stephen H Bryant |
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| Institution: | (1) Department of Health and Human Services, National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, 8600 Rockville Pike, 20894 Bethesda, MD, USA |
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| Abstract: | Background Large chemical databases require fast, efficient, and simple ways of looking for similar structures. Although such tasks are
now fairly well resolved for graph-based similarity queries, they remain an issue for 3D approaches, particularly for those
based on 3D shape overlays. Inspired by a recent technique developed to compare molecular shapes, we designed a hybrid methodology,
alignment-recycling, that enables efficient retrieval and alignment of structures with similar 3D shapes. |
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