发明名称 |
PROGRAM FOR DESIGNING COMPOUND, DEVICE FOR DESIGNING COMPOUND, AND METHOD FOR DESIGNING COMPOUND |
摘要 |
A compound design apparatus (100) stably disposes fragments (130, 140) at an active site (121) of a protein (120) disposed on a simulation space. The compound design apparatus (100) disposes a virtual single atom at a position that does not collide with the protein (120), the fragments (130, 140), or a virtual single atom disposed on the simulation space. The compound design apparatus (100) forms a bond when an interatomic distance and an angle formed by the disposed virtual single atom and a virtual single atom in the fragments (130, 140) or another virtual single atom are within predetermined ranges for bond length and bond angle. The compound design apparatus (100) executes a cyclization process when a set of three contiguous atoms including a virtual single atom forming a bond satisfies a cyclization condition under which a chemically proper ring may be formed when a virtual single atom is added to these atoms. |
申请公布号 |
EP2977923(A4) |
申请公布日期 |
2016.03.23 |
申请号 |
EP20130879022 |
申请日期 |
2013.03.19 |
申请人 |
FUJITSU LIMITED |
发明人 |
MATSUMOTO, SHUNJI;TOMONAGA, ATSUSHI;KAMIYA, NOZOMU;SUGIYAMA, HAJIME |
分类号 |
G06F19/16 |
主分类号 |
G06F19/16 |
代理机构 |
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代理人 |
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主权项 |
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地址 |
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