 技術摘要： |
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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聯繫方式 |
| 聯絡人：
研發處產學合作總中心 |
電話：
(02)3366-9949 |
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| 地 址：
10617臺北市大安區羅斯福路四段1號 禮賢樓六樓608室 |
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