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aibinwu-000木蟲 (正式寫手)
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[求助]
求指點(diǎn),如何進(jìn)行虛擬篩選工作 已有1人參與
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本人專業(yè)有機(jī)合成,現(xiàn)在在學(xué)藥物設(shè)計(jì)(對(duì)計(jì)算機(jī)輔助藥物設(shè)計(jì)還沒(méi)入門,只了解相關(guān)概念如基于受體的設(shè)計(jì)、基于配體的設(shè)計(jì)等,對(duì)autodock, dock, sybyl, pymol等軟件只能簡(jiǎn)單操作),看了很多資料包括JMC和BMC等,對(duì)其中化合物庫(kù)的虛擬篩選部分很感興趣...........,但不知如何具體操作,文獻(xiàn)中也沒(méi)有這么具體! 現(xiàn)求藥物設(shè)計(jì)高手指點(diǎn),我該按照什么步驟和流程,才能一步一步進(jìn)入到該領(lǐng)域? 我試圖重復(fù)文獻(xiàn)的工作,但苦于對(duì)軟件的不熟悉,進(jìn)展很緩慢!!! 求高手賜教。 |

鐵蟲 (初入文壇)
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????X??W???I, ????????Щ??M?Y?x(??????VS???)?|??, ?????????Q?????. ?????}?s???O?????f, ?????????M??, VS??????????????y??docking????, ?? autodock, autodock vina...etc. ????Щ?S?????_?l????, ???, ??cluster????????^??. ?????Ч??, ?????O. С???????, ?????? ZINC??С?????Y???, ZINC???d???mol2, ?????????vina??VS???f. ????D??pdbqt, ??r???????openbabel????D?Q, ???, ???Щ?????M???@Щ???? ?????????y, С?????Y?????????zdd(FDA???), tcm(??? ????t??W?????Y???) ?? ???H?????????, ???w????? ??? 1.???x???????? 2.???x??????Y???(С?????Y???) ???^ ???????docking ??w ??docking ??????????x??autodock vina????????docking??w ?ó? ???Y??Y??, ?????????????? ?x?? ????????????????????????. ??? HTS ,????, ????, ???w?????m??? ???, ????????Y??, ????X?]?д????, ?K??VS????, ?????x?? http://www.vslead.com/ ?ìF(xiàn)???, ???^??r?g. ??? ???M???D ????????б???????, ????Y??, ???O??е?Cluster??????????????????????\??, ?r????????????????@?N??. ????????, ????"??"VS, ??????Ovs??, ?K????f??????o?????. ???, ???????M???D, ????, ?????L??????, ???????????????M??1/10. ????????? ???, ??????X???I, ????????x????????, ?????Y??, ?????? ???@???W?????f, ?x?????????????g?T??, ???OVS????, ?x????|??????????????. ???, ???????????????????????@?????????. ????, ?????M???????, ???W???о???]?????, ??????"??????", ????????h. ???, ?????????S, ???????MHTS????M. ??????????B?M??T, ???????????. |
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