???????????,?20??80?????????????????(Computer-Aided Molecular Modeling),??????,????????????????????????????????? - PowerPoint PPT Presentation

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???????????,?20??80?????????????????(Computer-Aided Molecular Modeling),??????,?????????????????????????????????

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... (Conformational Molecular Field Analysis Comfa) 3-D (3-D Quantitative Structure-Activity Relationships 3-DQSAR) ... – PowerPoint PPT presentation

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Title: ???????????,?20??80?????????????????(Computer-Aided Molecular Modeling),??????,?????????????????????????????????


1
??? ???????????
  • ??? ??

13? ???????
2
  • ???????????,?20??80?????????????????(Computer-Aide
    d Molecular Modeling),??????,?????????????????????
    ??????????????????(Rational Drug
    Design)???,???????????????????(Computer-Aided
    Drug Design,CADD)??????,?????????????????
  • ?????????????,???????????????(??,Ligand)??????????
    ?(Receptor)??(Enzyme),????????????????

3
  • ????????????????????????,?????????????????????????
    ?????????????????,???????????????????????

????????????
4
  • ??????????????????????????????????????????????????
    ?????????,?????????????(Computer
    Chemistry)???,????????????????????????????
  • ??????????,??????????????????????????,????????????

5
?????????????
6
  • ????????????????????????????????,????????(Molecul
    ar Model),????????(Molecular Mechanics),???????(Mo
    lecular Dynamics),?????(Electrostatics),??????(Qua
    ntum Mechanics),??????(Computational
    Alchemy),???(Docking),?????(De Novo
    Design),?????????(Conformational Molecular Field
    Analysis,Comfa),3-D??????(3-D Quantitative
    Structure-Activity Relationships,3-DQSAR),??????(P
    harmacophore Modeling)??

7
  • ??????????????????????,????,????????????????X-????
    ?,????????????????(Combination Chemistry)??????(Hi
    gh Throughput Screen)????????????

8
  • ????????????,?????????????????,??????????????????
    ??????
  • ?????????,???????????????,????????-???????????????
    ????????
  • ???????,??X-????????????????????????????,?????????
    ????????????????????,????????????????,????????????
    ???,?????????????(Pharmacophore)????????????????

9
  • ????????????????????????????HIV???????????????????
    ?HIV??????????????????????????????????????????,??,
    ????????????????????

10
  • ?????????????????????????????????????????,???????
    ?,????????????????????????????????????????????????
    ???????????HIV????????,???????????????????????????
    ?????????
  • ????????????????????????????????????????????????,?
    ?????????????????
  • ????????????????????,???????????????????????????
    ???????????????????????????????

11
??!
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