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Wiley电子期刊(33)	SpringerLink电子期刊(1248)	NATURE电子期刊(1)	ACS电子期刊(550)
Springer电子图书(6)	ProQuest学位论文(2)	Elsevier电子期刊(1826)

在“Elsevier电子期刊”中，命中：1,826条，耗时：0.0590001 秒

在所有数据库中总计命中：3,666条

1.Automatic selection of molecular descriptors using random forest: Application to drug discovery

作者：Gaspar Cano^a ; ^{gcano@dtic.ua.es} ; Jose Garcia-Rodriguez ; ^a ; ^jgr@ua.es ; Alberto Garcia-Garcia^a ; ^{agarcia@dtic.ua.es} ; Horacio Perez-Sanchez^b ; ^{hperez@ucam.edu} ; Jó ; n Atli Benediktsson^c ; ^{benedikt@hi.is} ; Anil Thapa^d ; ^anilth@hi.is ; Alastair Barr^e ; ^{A.Barr1@westminster.ac.uk}

关键词：Random forest ; Drug discovery ; Molecular descriptors ; Computational chemistry

刊名：Expert Systems with Applications

出版年：2017

2.Synthesis of novel anthraquinones: Molecular structure, molecular chemical reactivity descriptors and interactions with DNA as antibiotic and anti-cancer drugs

作者：Jamelah S. Al-Otaibi^a ; ^b ; Tarek M. EL Gogary^c ; ^{tarekelgogary@yahoo.com}

关键词：Anthraquinone ; Anti-cancer ; Reactivity descriptors ; NMR ; Scatchard analysis

刊名：Journal of Molecular Structure

出版年：2017

3.Molecular structure of gaseous isatin as studied by electron diffraction and quantum chemical calculations

作者：Alexander V. Belyakov^a ; ^{belyakov@lti-gti.ru} ; Kirill O. Nikolaenko^a ; Pavel B. Davidovich^a ; Anatolii D. Ivanov^a ; Alexander V. Garabadzhiu^a ; Anatolii N. Rykov^b ; Igor F. Shishkov^b

关键词：Indole-2 ; 3-dione ; Isatin ; Molecular structure ; Gas-phase electron diffraction ; Aromaticity ; Induced current density ; NBO ; NICS ; HOMA ; ACID ; ICSS

刊名：Journal of Molecular Structure

出版年：2017

4.Development of QSAR model to predict the ecotoxicity of Vibrio fischeri using COSMO-RS descriptors

作者：Ouahid Ben Ghanem^a ; ^{wahidghanem@gmail.com} ; M.I. Abdul Mutalib^a ; Jean-Marc Lé ; vê ; que^b ; Mohanad El-Harbawi^c

关键词：Ionic liquids ; Eco-toxicity ; Vibrio fischeri ; QSAR ; Sigma profile ; Molecular descriptors

刊名：Chemosphere

出版年：2017

5.Quantitative structure-activity relationship and molecular docking studies of a series of quinazolinonyl analogues as inhibitors of gamma amino butyric acid aminotransferase

作者：Usman Abdulfatai ; ^{faithyikare4me@gmail.com} ; Adamu Uzairu ; Sani Uba

关键词：QSAR method ; Gamma aminobutyric acid aminotransferase ; Molecular docking ; Density functional theory ; Anticonvulsant ; Genetic function algorithm

刊名：Journal of Advanced Research

出版年：2017

6.Prediction of retention in hydrophilic interaction liquid chromatography using solute molecular descriptors based on chemical structures

作者：Maryam Taraji^a ; Paul R. Haddad^a ; ^{Paul.Haddad@utas.edu.au} ; Ruth I.J. Amos^a ; Mohammad Talebi^a ; Roman Szucs^b ; John W. Dolan^c ; Christopher A. Pohl^d

关键词：HILIC method development ; Retention prediction ; QSRR ; Optimized GA-PLS ; HILIC mechanism

刊名：Journal of Chromatography A

出版年：2017

7.Uniaxial deformation of polystyrene-silica nanocomposites studied by hybrid molecular dynamics-finite element simulations

作者：Shengyuan Liu^a ; ^{shengyuan.liu@theo.chemie.tu-darmstadt.de} ; Sebastian Pfaller^b ; ^{sebastian.pfaller@ltm.uni-erlangen.de} ; Mohammad Rahimi^c ; Gunnar Possart^b ; Paul Steinmann^b ; Michael C. Bö ; hm^a ; Florian Mü ; ller-Plathe^a

关键词：Polymer nanocomposites ; Deformation ; Hybrid particle-continuum approach ; Molecular dynamics ; Finite element

刊名：Computational Materials Science

出版年：2017

8.A quantum chemical study of molecular properties and QSPR modeling of oximes, amidoximes and hydroxamic acids with nucleophilic activity against toxic organophosphorus agents

作者：Edilson B. Alencar Filho^a ; ^{edilson.beserra@univasf.edu.br} ; Aline A. Santos^a ; Boaz G. Oliveira^b

关键词：α-nucleophiles ; Organophosphorus poisoning ; Intramolecular hydrogen bond ; B3LYP ; QTAIM ; QSPR

刊名：Journal of Molecular Structure

出版年：2017

9.PROFEAT Update: A Protein Features Web Server with Added Facility to Compute Network Descriptors for Studying Omics-Derived Networks

作者：P. Zhang¹ ; ^&dagger ; ; L. Tao² ; ^&dagger ; ; X. Zeng¹ ; C. Qin¹ ; S.Y. Chen¹ ; F. Zhu³ ; S.Y. Yang⁴ ; Z.R. Li⁵ ; ⁶ ; ^{lizerong@scu.edu.cn} ; W.P. Chen⁷ ; ^{iaochen@163.com} ; Y.Z. Chen¹ ; ^{phacyz@nus.edu.sg}

关键词：SIF ; simple interaction file ; NET ; nested network

刊名：Journal of Molecular Biology

出版年：2017

10.Facile synthesis of corticosteroids prodrugs from isolated hydrocortisone acetate and their quantum chemical calculations

作者：Arun Sethi^a ; ^{alkaarunsethi@rediffmail.com} ; Ranvijay Pratap Singh^a ; Rohit Prakash^b ; Amandeep^a

关键词：Hydrocortisone acetate ; Hydrocortisone ; Prednisolone ; Prodrugs ; NLO ; Reactivity descriptors

刊名：Journal of Molecular Structure

出版年：2017

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