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GSW全文库(1)	CNKI会议论文(1)	CNKI期刊论文0611(2)	万方学位论文(1)
Springer电子图书(1)	CNKI学位论文(712)	知网期刊论文(265)

在“Elsevier电子期刊”中，命中：381条，耗时：0.0290132 秒

在所有数据库中总计命中：983条

1.Application of radial basis function neural network to predict soil sorption partition coefficient using topological descriptors

作者：Mohammad Reza Sabour ; ^{sabour@kntu.ac.ir} ; Saman Moftakhari Anasori Movahed

关键词：Artificial Neural Network ; Soil sorption ; Generalized Regression Neural Network (GRNN) ; Topological descriptors

刊名：Chemosphere

出版年：2017

2.Prediction and mechanism elucidation of analyte retention on phospholipid stationary phases (IAM-HPLC) by in silico calculated physico-chemical descriptors

作者：Giacomo Russo^a ; ^{giacomo.russo@unina.it} ; Lucia Grumetto^a ; Francesco Barbato^a ; Giulio Vistoli^b ; Alessandro Pedretti^b

关键词：Immobilized artificial membrane ; Prediction of phospholipid affinity ; IAM-HPLC ; Quantitative structure-property relationship models ; Biochromatography

刊名：European Journal of Pharmaceutical Sciences

出版年：2017

3.In silico receptor-based drug design of X,Y-benzenesulfonamide derivatives as selective COX-2 inhibitors

作者：David J. Pé ; rez^a ; Orlando Sarabia^a ; Manuel Villanueva-Garcí ; a^b ; Kayim Pineda-Urbina^a ; Á ; ngel Ramos-Organillo^a ; Jorge Gonzalez-Gonzalez^a ; Zeferino Gó ; mez-Sandoval^a ; ^{zgomez@ucol.com} ; Rodrigo Said Razo-Herná ; ndez^a ; ^c ; ^{rrazo@ucol.mx}

关键词：QSAR ; Docking ; Cyclooxygenase ; Benzenesulfonamides ; Drug design ; Artificial neural networks

刊名：Comptes Rendus Chimie

出版年：2017

4.Modelling the cytotoxic activity of pyrazolo-triazole hybrids using descriptors calculated from the open source tool “PaDEL-descriptor”

作者：Sk. Abdul Amin ; Shovanlal Gayen ; ^{shovanlal.gayen@gmail.com" class="auth_mail" title="E-mail the corresponding author}

关键词：Pyrazolo-triazole hybrids ; Cancer ; QSAR ; PaDEL-Descriptor ; S-MLR ; K-means clustering

刊名：Journal of Taibah University for Science

出版年：2016

5.QSPR between molecular structures of polymers and micellar properties based on block unit autocorrelation (BUA) descriptors

作者：Wensheng Wu^a ; ^b ; ¹ ; Ran Zhang^a ; ¹ ; Shiyuan Peng^a ; Xiuxi Li^a ; ^{cexxli@scut.edu.cn" class="auth_mail" title="E-mail the corresponding author} ; Lijuan Zhang^a ; ^{celjzh@scut.edu.cn" class="auth_mail" title="E-mail the corresponding author}

关键词：Polymeric micelle ; QSAR ; Block unit autocorrelation descriptor ; GFA ; Drug loading capacity ; CMC

刊名：Chemometrics and Intelligent Laboratory Systems

出版年：2016

6.Topological analysis of metal-ligand and hydrogen bonds in transition metal hybrid structures - A computational study

作者：Subramaniam Kavitha^a ; Palanisamy Deepa^b ; Mylsamy Karthika^a ; Ramasamy Kanakaraju^a ; ^{rkanagu_1@rediffmail.com" class="auth_mail" title="E-mail the corresponding author}

关键词：Transition metal ; Ligand ; Polarizable continuum model ; ELI-D ; DFT

刊名：Polyhedron

出版年：2016

7.Computer-aided molecular design: An introduction and review of tools, applications, and solution techniques

作者：Nick D. Austin^a ; Nikolaos V. Sahinidis^a ; ; Daniel W. Trahan^b

关键词：Computer-aided mixture design ; Computer-aided molecular design ; Integrated product and process design ; Group contribution ; Topological indices ; Signature descriptors

刊名：Chemical Engineering Research and Design

出版年：2016

8.Developing a support vector machine based QSPR model for prediction of half-life of some herbicides

作者：Kobra Samghani ; Mohammad HosseinFatemi ; ^{mhfatemi@umz.ac.ir" class="auth_mail" title="E-mail the corresponding author}

关键词：Herbicide ; Quantitative structure&ndash ; activity relationship ; Half-life ; Support vector machine ; Multiple linear regression ; Applicability domain

刊名：Ecotoxicology and Environmental Safety

出版年：2016

9.Lower and upper critical solution temperatures of binary polymeric solutions

作者：Ayoub Ejraei^a ; Samira Shirvani^a ; Mohammad Ali Aroon^a ; ^b ; ^{maaroon@ut.ac.ir" class="auth_mail" title="E-mail the corresponding author} ; Milad Asgarpour Khansary^a ; ^{miladasgarpour@ut.ac.ir" class="auth_mail" title="E-mail the corresponding author} ; Sepideh Khalaj^c

关键词：Critical solution temperature ; Polymeric solution ; Thermodynamics correlation ; The quantitative structure&ndash ; property relationship ; Connectivity indices

刊名：Fluid Phase Equilibria

出版年：2016

10.Classification of signaling proteins based on molecular star graph descriptors using Machine Learning models

作者：Carlos Fernandez-Lozano^a ; ^{carlos.fernandez@udc.es" class="auth_mail" title="E-mail the corresponding author} ; Rubé ; n F. Cuiñ ; as^a ; ^{ruben.fcuinas@udc.es" class="auth_mail" title="E-mail the corresponding author} ; José ; A. Seoane^b ; ^{j.seoane@bristol.ac.uk" class="auth_mail" title="E-mail the corresponding author} ; Enrique Ferná ; ndez-Blanco^a ; ^{efernandez@udc.es" class="auth_mail" title="E-mail the corresponding author} ; Julian Dorado^a ; ^{julian@udc.es" class="auth_mail" title="E-mail the corresponding author} ; Cristian R. Munteanu^a ; ^c ; ^{crm.publish@gmail.com" class="auth_mail" title="E-mail the corresponding author}

关键词：Feature selection ; SVM-RFE ; Topological indices ; Signal transduction pathway

刊名：Journal of Theoretical Biology

出版年：2015

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