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
刊登日期:2014/05/21
  ‧ 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
  ‧ 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)
 
  ‧ 發明人/PI 曾宇鳳,林芳宇,
  ‧ 單位 生醫電子與資訊學研究所
  ‧ 簡歷/Experience
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.




聯繫方式 / Contact:
臺大產學合作總中心 / Center of Industry-Academia Collaboration, NTU
Email:ordiac@ntu.edu.tw 電話/Tel:02-3366-9945