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 為先導藥物最適化之以結構為基礎的片段遷越及合成可行性之改良
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刊登日期：2014/05/21 |
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| ‧ 專利名稱 |
為先導藥物最適化之以結構為基礎的片段遷越及合成可行性之改良 |
| ‧ 專利證書號 |
I611053
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| ‧ 專利權人 |
國立臺灣大學 |
‧ 專利國家
(申請日) |
中華民國 (2013/02/27)
美國 (2013/02/27)
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| ‧ 發明人/PI |
曾宇鳳,林芳宇,
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| ‧ 單位 |
生醫電子與資訊學研究所
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| ‧ 簡歷/Experience |
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| 技術摘要 / Our Technology： |
The invention develops a computer-aided drug design method and system to optimize a lead through structure-based drug design with synthetic accessibility. In this invention, two systems of the structure-based lead optimization are developed and implemented: 1) LeadOp (＂short for lead optimization＂)--an algorithm that performs lead optimization through structure-based fragment hopping method; and 2) LeadOp+R (short for ＂lead optimization with synthetic accessibility based on chemical reaction route＂)--an algorithm that performs lead optimization with synthetic accessibility. LeadOp algorithm provides users to optimize a lead compound with various combinations of fragments with stronger binding based on group efficiency, generating lead with stronger potency. Furthermore, LeadOp+R provides an advantage in the selection of the new fragment to be assembled, which was identified based on the group efficiency calculated in the active site and reaction rule.
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| 專利簡述 / Intellectual Properties： |
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聯繫方式 / Contact： |
| 臺大產學合作總中心 / Center of Industry-Academia Collaboration, NTU |
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| Email：ordiac@ntu.edu.tw |
電話/Tel：02-3366-9945 |
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