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在“Elsevier电子期刊”中，命中：1,841条，耗时：0.0309842 秒

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1.Discovery of nanomolar ligands with novel scaffolds for the histamine H4 receptor by virtual screening

作者：Nicolas Levoin ; ^{n.levoin@bioprojet.com} ; Olivier Labeeuw ; Xavier Billot ; Thierry Calmels ; Denis Danvy¹ ; Sté ; phane Krief ; Isabelle Berrebi-Bertrand ; Jeanne-Marie Lecomte ; Jean-Charles Schwartz ; Marc Capet

关键词：Histamine ; Virtual screening ; H4 receptor ; Homology model ; Docking ; Drug discovery

刊名：European Journal of Medicinal Chemistry

出版年：2017

2.Developing an in silico pipeline for faster drug candidate discovery: Virtual high throughput screening with the Signature molecular descriptor using support vector machine models

作者：Jonathan Jun Feng Chen^a ; Donald Patrick Visco Jr.^b

关键词：Virtual high throughput screening ; QSAR ; Drug discovery ; CAMD ; Signature

刊名：Chemical Engineering Science

出版年：2017

3.Discovery of furan carboxylate derivatives as novel inhibitors of ATP-citrate lyase via virtual high-throughput screening

作者：Finith E. Jernigan^a ; ¹ ; Jun-ichi Hanai^b ; ^c ; Vikas P. Sukhatme^b ; ^c ; ^d ; Lijun Sun^a ; ^{lsun1@bidmc.harvard.edu}

关键词：Virtual screening ; Furoic acid ; ATP citrate lyase inhibitor ; Cancer metabolism ; Cancer stemness

刊名：Bioorganic & Medicinal Chemistry Letters

出版年：2017

4.Virtual screening and experimental validation identify novel modulators of nuclear receptor RXRα from Drugbank database

作者：Dan Xu¹ ; ^a ; Lijun Cai¹ ; ^a ; Shangjie Guo^a ; Lei Xie^a ; Meimei Yin^a ; Ziwen Chen^a ; Hu Zhou^a ; Ying Su^a ; ^b ; Zhiping Zeng^a ; ^{zengzhiping@xmu.edu.cn} ; Xiaokun Zhang^a ; ^b ; ^{xkzhang@xmu.edu.cn}

关键词：RXRα ; Old drug ; Agonist ; Antagonist ; Virtual screening

刊名：Bioorganic & Medicinal Chemistry Letters

出版年：2017

5.An enantiomer-based virtual screening approach: Discovery of chiral organophosphates as acetyl cholinesterase inhibitors

作者：Aiqian Zhang^a ; Yunsong Mu^b ; ^{muyunsong323@163.com} ; Fengchang Wu^b

关键词：Chiral organophosphates ; Enantioselectivity ; In vitro testing ; Molecular docking ; Virtual screening

刊名：Ecotoxicology and Environmental Safety

出版年：2017

6.Identification of novel microsomal prostaglandin E₂ synthase-1 (mPGES-1) lead inhibitors from Fragment Virtual Screening

作者：Gianluigi Lauro^a ; Michele Manfra^b ; Silvana Pedatella^e ; Katrin Fischer^d ; Vincenza Cantone^a ; ^d ; Stefania Terracciano^a ; Alessia Bertamino^a ; Carmine Ostacolo^c ; Isabel Gomez-Monterrey^c ; Mauro De Nisco^b ; Raffaele Riccio^a ; Ettore Novellino^c ; Oliver Werz^d ; Pietro Campiglia^a ; ^{pcampiglia@unisa.it} ; Giuseppe Bifulco^a ; ^{bifulco@unisa.it}

关键词：Molecular docking ; Cancer ; Inflammation ; mPGES-1 inhibitors ; Virtual screening

刊名：European Journal of Medicinal Chemistry

出版年：2017

7.Discovery of novel DNA methyltransferase 3A inhibitors via structure-based virtual screening and biological assays

作者：Zhiyuan Shao^a ; ^f ; Pan Xu^b ; ^f ; Wen Xu^c ; ^f ; Linjuan Li^b ; ^d ; Shien Liu^b ; Rukang Zhang^b ; ^d ; Yu-Chih Liu^e ; Chenhua Zhang^e ; Shijie Chen^b ; ^{shijiechen@simm.ac.cn} ; Cheng Luo^b ; ^{cluo@simm.ac.cn}

关键词：Epigenetics ; DNMT3A inhibitors ; Virtual screening ; Molecular docking

刊名：Bioorganic & Medicinal Chemistry Letters

出版年：2017

8.Discovery of potent inhibitors targeting Vibrio harveyi LuxR through shape and e-pharmacophore based virtual screening and its biological evaluation

作者：Sundaraj Rajamanikandan^a ; Jeyaraman Jeyakanthan^a ; Pappu Srinivasan^b ; ^{sri.bioinformatics@gmail.com}

关键词：Vibrio harveyi ; Quorum sensing ; e-Pharmacophore ; Shape based virtual screening ; In vitro assays

刊名：Microbial Pathogenesis

出版年：2017

9.Shape-based virtual screening, synthesis and evaluation of novel pyrrolone derivatives as antiviral agents against HCV

作者：Marcella Bassetto^a ; ^{bassettom@cardiff.ac.uk} ; Pieter Leyssen^b ; Johan Neyts^b ; Mark M. Yerukhimovich^c ; David N. Frick^c ; Andrea Brancale^a

关键词：Ligand-based virtual screening ; Shape-similarity search ; Novel pyrrolones ; Anti-HCV activity

刊名：Bioorganic & Medicinal Chemistry Letters

出版年：2017

10.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

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