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1.Correlation rank screening for ultrahigh-dimensional survival data

作者：Jing Zhang ; Yanyan Liu ; Yuanshan Wu ; ^{shan@whu.edu.cn}

关键词：Censored data ; Correlation rank ; Model-free screening ; Sure independent screening ; Survival data ; Ultrahigh-dimensional data

刊名：Computational Statistics & Data Analysis

出版年：2017

2.Computational identification of potent inhibitors for Streptomycin 3″-adenylyltransferase of Serratia marcescens

作者：Dhamodharan Prabhu ; Ramasamy Vidhyavathi ; Jeyaraman Jeyakanthan ; ^{jjkanthan@gmail.com}

关键词：Serratia marcescens ; Homology modeling ; Structure-based virtual screening ; Density functional theory and molecular dynamics simulation

刊名：Microbial Pathogenesis

出版年：2017

3.Acyl chain preference and inhibitor identification of Moraxella catarrhalis LpxA: Insight through crystal structure and computational studies

作者：Shivendra Pratap ; Pooja Kesari ; Ravi Yadav ; Aditya Dev ; Manju Narwal ; Pravindra Kumar ; ^{pravshai@gmail.com}

关键词：UDP-N-acetylglucosamine acyltransferase ; Crystal structure ; Hydrocarbon ruler ; Virtual screening ; Acyl carrier protein

刊名：International Journal of Biological Macromolecules

出版年：2017

4.Computational micromechanics of the transverse and shear behavior of unidirectional fiber reinforced polymers including environmental effects

作者：F. Naya^a ; C. Gonzá ; lez^a ; ^b ; ^{carlosdaniel.gonzalez@imdea.org} ; C.S. Lopes^a ; S. Van der Veen^c ; F. Pons^c

关键词：A. Polymer-matrix composites (PMCs) ; C. Multiscale modeling ; C. Finite element analysis (FEA) ; C. Computational micromechanics

刊名：Composites Part A: Applied Science and Manufacturing

出版年：2017

5.Computational proteome-wide screening predicts neurotoxic drug-protein interactome for the investigational analgesic BIA 10-2474

作者：Steven V. Molinski^a ; Vijay M. Shahani^a ; Stephen S. MacKinnon^a ; Leonard D. Morayniss^a ; Marcon Laforet^a ; Geoffrey Woollard^a ; Naheed Kurji^a ; Cecilia G. Sanchez^b ; Shoshana J. Wodak^a ; Andreas Windemuth^a ; ^{andreas.windemuth@cyclicarx.com}

关键词：BIA 10-2474 (PubChem CID ; 46831476) ; Proteome-docking ; Bioinformatics ; Neurotoxicity ; Drug-protein interactome ; In silico polypharmacology

刊名：Biochemical and Biophysical Research Communications

出版年：2017

6.Balancing Inflammation: Computational Design of Small-Molecule Toll-like Receptor Modulators

作者：Manuela S. Murgueitio¹ ; Christin Rakers¹ ; Anne Frank¹ ; Gerhard Wolber¹ ; ^{gerhard.wolber@fu-berlin.de}

关键词：Toll-like receptor ; virtual screening ; drug design ; inflammation

刊名：Trends in Pharmacological Sciences

出版年：2017

7.Large-Scale Structure-Based Prediction and Identification of Novel Protease Substrates Using Computational Protein Design

作者：Manasi A. Pethe¹ ; ² ; Aliza B. Rubenstein³ ; ⁴ ; Sagar D. Khare¹ ; ² ; ³ ; ⁴ ; ^{sagar.khare@rutgers.edu}

关键词：TEV ; tobacco etch virus protease ; HCV ; hepatitis C virus protease ; HIVPR ; human immunodeficiency virus protease 1 ; AUC ; area under curve ; ROC ; receiver operator curve ; SVM ; support vector machine ; YESS ; Yeast Endoplasmic Reticulum Sequestration and Screening ; TI ; tetrahedral intermediate

刊名：Journal of Molecular Biology

出版年：2017

8.Computational study of some amoebicidal phytochemicals against heat shock protein of Naegleria fowleri

作者：Zarrin Basharat ; ^{zarrin.iiui@gmail.com} ; Shumaila Zaib ; Azra Yasmin

关键词：Hsp ; heat shock protein ; PAM ; primary amoebic meningoencephalitis ; MOE ; molecular Operating Environment ; EGCG ; (&minus ; )-epigallocatechin gallate

刊名：Gene Reports

出版年：2017

9.Computational analysis, structural modeling and ligand binding site prediction of Plasmodium falciparum 1-deoxy-d-xylulose-5-phosphate synthase

作者：Achintya Mohan Goswami ^{achintya02@gmail.com}

关键词：Plasmodium falciparum ; Apicoplast ; 1-Deoxy-d-xylulose-5-phosphate synthase ; Homology modeling ; In silico ; Methyl erythritol phosphate pathway

刊名：Computational Biology and Chemistry

出版年：2017

10.Squarate-based carbocyclic nucleosides: Syntheses, computational analyses and anticancer/antiviral evaluation

作者：Meijun Lu^a ; ^b ; Qing-Bin Lu^b ; John F. Honek^a ; ^{jhonek@uwaterloo.ca}

关键词：Squaric acid ; Carbocyclic ; Nucleoside ; Anticancer ; Antiviral ; Bioisostere

刊名：Bioorganic & Medicinal Chemistry Letters

出版年：2017

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