Starting Point to Molecular Design : Efficient Automated 3D Model Builder Key3D
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概要
- 論文の詳細を見る
Obtaining three-dimensional (3D) structures from structural formulae is a crucial process in molecular design. We have developed a new 3D model builder, Key3D, in which the simplified distance geometry technique and structure optimization based on the MMFF force field are combined. In an evaluation study using 598 crystal structures, the high performance and accuracy of Key3D were demonstrated. In the "flexible-fitting" test, which is focused on practical usefulness in the molecular design process, 88% of the Key3D structures acceptably reproduced the reference crystal structures (root-mean-square deviation <0.6 A) upon rotation of acyclic bonds. These results indicate that Key3D will be very effective in providing starting points for practical molecular design.
- 公益社団法人日本薬学会の論文
- 2006-12-01
著者
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ITAI Akiko
Institute of Medicinal Molecular Design, Inc
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Yamada Mizutani
Institute Of Medicinal Molecular Design Inc.
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Itai Akiko
Institute Of Medicinal Molecular Design Inc.
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Itai Akiko
Institute Of Medicinal Molecular Design
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NAKAMURA Kensuke
Institute of Medicinal Molecular Design, Inc.
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ICHINOSE Tazuko
Institute of Medicinal Molecular Design, Inc.
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Nakamura Kensuke
Institute Of Medicinal Molecular Design Inc.
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Ichinose Tazuko
Institute Of Medicinal Molecular Design Inc.
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Itai Akiko
Institute of Medicinal Molecular Design, Inc.
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