Proteochemometric Modeling of the Bioactivity Spectra of HIV-1 Protease Inhibitors by Introducing Protein-Ligand Interaction Fingerprint 英文参考文献.docVIP

下载本文档

10
0
约3.58万字
约 8页
2017-05-13 发布于上海
举报
版权申诉

Proteochemometric Modeling of the Bioactivity Spectra of HIV-1 Protease Inhibitors by Introducing Protein-Ligand Interaction Fingerprint 英文参考文献.doc

1、本文档共8页，可阅读全部内容。
2、原创力文档（book118）网站文档一经付费（服务费），不意味着购买了该文档的版权，仅供个人/单位学习、研究之用，不得用于商业用途，未经授权，严禁复制、发行、汇编、翻译或者网络传播等，侵权必究。
3、本站所有内容均由合作方或网友上传，本站不对文档的完整性、权威性及其观点立场正确性做任何保证或承诺！文档内容仅供研究参考，付费前请自行鉴别。如您付费，意味着您自己接受本站规则且自行承担风险，本站不退款、不进行额外附加服务；查看《如何避免下载的几个坑》。如果您已付费下载过本站文档，您可以点击这里二次下载。
4、如文档侵犯商业秘密、侵犯著作权、侵犯人身权等，请点击“版权申诉”（推荐），也可以打举报电话：400-050-0827(电话支持时间：9:00-18:30)。
5、该文档为VIP文档，如果想要下载，成为VIP会员后，下载免费。
6、成为VIP后，下载本文档将扣除1次下载权益。下载后，不支持退款、换文档。如有疑问请联系我们。
7、成为VIP后，您将拥有八大权益，权益包括：VIP文档下载权益、阅读免打扰、文档格式转换、高级专利检索、专属身份标志、高级客服、多端互通、版权登记。
8、VIP文档为合作方或网友上传，每下载1次，网站将根据用户上传文档的质量评分、类型等，对文档贡献者给予高额补贴、流量扶持。如果你也想贡献VIP文档。上传文档

Proteochemometric Modeling of the Bioactivity Spectra of HIV-1 Protease Inhibitors by Introducing Protein-Ligand Interaction Fingerprint 英文参考文献

ProteochemometricModelingoftheBioactivitySpectra ofHIV-1ProteaseInhibitorsbyIntroducingProtein- LigandInteractionFingerprint QiHuang1.,HaixiaoJin2.,QiLiu1,QiongWu3,HongKang1,ZhiweiCao1*,RuixinZhu1,3,4* 1School of Life Sciences and Technology, Tongji University, Shanghai, People’s Republic of China, 2Key Laboratory of Applied Marine Biotechnology Ministry of Education,NingboUniversity,Ningbo,People’sRepublicofChina,3SchoolofPharmacy,LiaoningUniversityofTraditionalChineseMedicine,Dalian,Liaoning,People’s RepublicofChina,4InstituteforAdvancedStudyofTranslationalMedicine,TongjiUniversity,Shanghai,People’sRepublicofChina Abstract HIV-1proteaseisoneofthemaintherapeutictargetsinHIV.However,amajorproblemintreatmentofHIVistherapid emergenceofdrug-resistantstrains.ItshouldbeparticularlyhelpfultoclinicaltherapyofAIDSifonemethodcanbeusedto predict antivirus capability of compounds for different variants. In our study, proteochemometric (PCM) models were createdtostudythebioactivityspectraof92chemicalcompoundswith47uniqueHIV-1proteasevariants.Incontrastto other PCM models, which used Multiplication of Ligands and Proteins Descriptors (MLPD) as cross-term, one new cross- term, i.e. Protein-Ligand Interaction Fingerprint (PLIF) was introduced in our modeling. With different combinations of liganddescriptors,proteindescriptorsandcross-terms,ninePCMmodelswereobtained,andsixofthemachievedgood predictiveabilities(Q2test.0.7).TheseresultsshowedthattheperformanceofPCMmodelscouldbeimprovedwhenligand andprotein descriptors were complemented by the newly introduced cross-term PLIF. Compared withthe conventional cross-termMLPD,thenewlyintroducedPLIFhadabetterpredictiveability.Furthermore,ourbestmodel(GDPPLIF: Q2test=0.8271)couldselectoutthoseinhibitorswhichhaveabroadantiviralactivity.Asaconclusion,ourstudyindicates that proteochemometric modeling with PLIF as cross-term is a potential useful way to solve the HIV-1 drug-resistant problem. Citation:HuangQ,JinH,LiuQ,WuQ,KangH,etal.(2012)Prot