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在“Elsevier电子期刊”中，命中：879条，耗时：0.066969 秒

在所有数据库中总计命中：1,289条

1.Analysis of positions and substituents on genotoxicity of fluoroquinolones with quantitative structure-activity relationship and 3D Pharmacophore model

作者：Chen Fengxian ; Hai Reti ; ^{hairetibeihua@outlook.com}

关键词：Fluoroquinolones ; Genotoxicity ; Quantitative structure-activity relationship ; Full factorial experimental design ; Pharmacophore model

刊名：Ecotoxicology and Environmental Safety

出版年：2017

2.Molecular dynamics simulation of the human estrogen receptor alpha: contribution to the pharmacophore of the agonists

作者：Dessislava Jereva^a ; ^{dessislava.jereva@biomed.bas.bg} ; Filip Fratev^a ; ^b ; ^{fratev@biomed.bas.bg} ; Ivanka Tsakovska^a ; ^{itsakovska@biomed.bas.bg} ; Petko Alov^a ; ^{petko.alov@biophys.bas.bg} ; Tania Pencheva^a ; ^{tania.pencheva@biomed.bas.bg} ; Ilza Pajeva^a ; ^{pajeva@biomed.bas.bg}

关键词：Human estrogen receptor alpha ; Agonist ; Pharmacophore ; Molecular dynamics simulation

刊名：Mathematics and Computers in Simulation

出版年：2017

3.Novel butyrylcholinesterase inhibitors through pharmacophore modeling, virtual screening and DFT-based approaches along-with design of bioisosterism-based analogues

作者：Dhrubajyoti Gogoi^a ; Amrita Kashyap Chaliha^b ; Diganta Sarma^c ; Bibhuti Bhusan Kakoti^a ; Alak Kumar Buragohain^b ; ^{alakkrburagohain@gmail.com} ; ^{alak@dibru.ac.in}

关键词：Butyrylcholinesterase (BChE) ; Pharmacophore modeling ; Molecular docking ; ADMET ; DFT

刊名：Biomedicine & Pharmacotherapy

出版年：2017

4.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

5.Rational design, synthesis, and structure-activity relationships of 5-amino-1H-pyrazole-4-carboxylic acid derivatives as protein tyrosine phosphatase 1B inhibitors

作者：Sujay Basu ; ^{sujay.basu@advinus.com} ; Philip Prathipati ; Sachin Thorat ; Shariq Ansari ; Meena Patel ; Vaibhav Jain ; Ramana R. Jinugu ; Sanjay Niranjan ; Siddhartha De ; Satyanarayana Reddy

关键词：Protein tyrosine phosphatase 1B ; Pharmacophore ; Permeability ; Hydrophobic ; Oxadiazole

刊名：Bioorganic & Medicinal Chemistry

出版年：2017

6.Structure-anticonvulsant activity studies in the group of (E)-N-cinnamoyl aminoalkanols derivatives monosubstituted in phenyl ring with 4-Cl, 4-CH₃ or 2-CH₃

作者：Agnieszka Gunia-Krzyżak^a ; ^{agnieszka.gunia@uj.edu.pl} ; Dorota Żelaszczyk^a ; Anna Rapacz^b ; Ewa Żesławska^c ; Anna M. Waszkielewicz^a ; Katarzyna Pańczyk^a ; Karolina Słoczyńska^d ; Elżbieta Pękala^d ; Wojciech Nitek^e ; Barbara Filipek^b ; Henryk Marona^a

关键词：Anticonvulsant ; Cinnamamide ; Crystal structure ; MES ; Pharmacophore ; scPTZ ; 6-Hz

刊名：Bioorganic & Medicinal Chemistry

出版年：2017

7.Pharmacophore modeling and conformational analysis in the gas phase and in aqueous solution of regioisomeric melatonin analogs. A theoretical and experimental study

作者：Humberto Mendoza-Figueroa^a ; ^b ; Gelacio Martí ; nez-Gudiñ ; o^a ; ^b ; Jorge E. Villanueva-Luna^a ; ^b ; Joel J. Trujillo-Serrato^a ; Martha S. Morales-Rí ; os^a ; ^b ; ^{smorales@cinvestav.mx}

关键词：2-(N-acylaminoalkyl)indoles ; Synthesis ; Virtual screening ; Pharmacophore modeling ; Gas-phase ; Continuum solvent

刊名：Journal of Molecular Structure

出版年：2017

8.3D-QSAR and virtual screening studies of thiazolidine-2,4-dione analogs: Validation of experimental inhibitory potencies towards PIM-1 kinase

作者：Vivek Asati^a ; ^{vivekasatipharma47@gmail.com} ; Sanjay Kumar Bharti^a ; Ashok Kumar Budhwani^b

关键词：PIM-1 kinase ; Pharmacophore modeling ; Thiazolidine-2 ; 4-dione ; 3D QSAR ; Docking

刊名：Journal of Molecular Structure

出版年：2017

9.Identification and validation of small molecule modulators of the NusB-NusE interaction

作者：Peter J. Cossar^a ; ³ ; Cong Ma^b ; ² ; ³ ; Christopher P. Gordon^a ; ¹ ; Joseph I. Ambrus^a ; Peter J. Lewis^b ; Adam McCluskey^a ; ^{Adam.McCluskey@newcastle.edu.au}

关键词：Protein-protein interaction ; NusB-NusE ; Antibiotic ; Pharmacophore ; In silico screening

刊名：Bioorganic & Medicinal Chemistry Letters

出版年：2017

10.Design and synthesis of benzodiazepine analogs as isoform-selective human lysine deacetylase inhibitors

作者：D. Rajasekhar Reddy ; Flavio Ballante ; Nancy J. Zhou ; Garland R. Marshall ; ^{garlandm@gmail.com}

关键词：Epigenetics ; Histone deacetylase (HDAC) ; Lysine deacetylase (KDAC) ; Benzodiazepine (BZD) ; Structure-based drug design (SBDD)

刊名：European Journal of Medicinal Chemistry

出版年：2017

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