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"The first issue of the journal Current Computer-Aided Drug Design is reflective of the course taken by the editor on the broadest possible coverage of the methodology development and applications of modern computational drug discovery. It is a must-read periodical for the professionals, educators and students interested in this important field."

Alexander Tropsha
Univ. of North Carolina, USA

Forthcoming Special Issues
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Published Special Issues

Applications Of Docking And Molecular Dynamics In Drug Design


Current Computer-Aided Drug Design, Volume 9, Number 4
Guest Editor(s): Gang Yang, Zhiwei Yang

Authors' Comments
It was a pleasure to work with Bentham Science Publishers .

Dr. Noelly Madeleine
(DSIMB, INSERM, U1134, Paris, F-75015, France and Université de la Réunion, UMR S 1134, Faculté des Sciences et Technologies, 15, avenue René Cassin, BP 7151, 97715 Saint Denis Messag Cedex 09, La Réunion, France)


Current Computer-Aided Drug Design

,

Volume 14

-

Number 3



Editorial   Open Access



Review Article



Research Article

Computational Study of Imidazolylporphyrin Derivatives as a Radiopharmaceutical Ligand for Melanoma

, 14(3): 191 - 199

Fransiska Kurniawan*, Rahmana E. Kartasasmita, Naoki Yoshioka, Abdul Mutalib and Daryono H. Tjahjono*


DOI: 10.2174/1573409914666180417115248




Research Article



Research Article



Research Article



Research Article



Research Article

Molecular Modeling, Docking, Dynamics and Simulation of Gefitinib and its Derivatives with EGFR in Non-small Cell Lung Cancer

, 14(3): 246 - 252

Pulakuntla Swetha Reddy, Kiran Bharat Lokhande, Shuchi Nagar, Vaddi Damodara Reddy, P. Sushma Murthy and K. Venkateswara Swamy*


DOI: 10.2174/1573409914666180228111433




Articles Ahead of Print






2, 5-Disubstituted Phthalimides: Design, Synthesis and Anticonvulsant Activity in scPTZ and MES Models


Atefeh Saadabadi, Babak Kohen, Maryam Irandoust, Hamed Shafaroudi, Tara Mohammadpour, Mahdi Rezayat and Asghar Davood*


View Abstract View on PubMed




New Resensitizers for the Nicotinic Acetylcholine Receptor by Ligandbased Pharmacophore Modeling


Thomas Wein, Klaus T. Wanner *, Sebastian Rappengluck, Sonja Sichler, Karin V. Niessen, Thomas Seeger, Franz Worek and Horst Thiermann


View Abstract View on PubMed



Abstracts Ahead of Print

An integrated-OFFT model for the prediction of protein secondary structure


Bishnupriya Panda , Babita Majhi * and Abhimanyu Thakur


View Abstract


Editor's Choice



Dynamic Simulation, Docking and DFT Studies Applied to a Set of Anti-Acetylcholinesterase Inhibitors in the enzyme β-Secretase (BACE-1): An Important Therapeutic Target in Alzheimer's Disease

, 2017; 13(4): 266 - 274

Edeildo F. Silva-Junior, Paulo H. Barcellos Franca, Lucindo J. Quintans-Junior, Francisco J. B. Mendonca-Junior, Luciana Scotti, Marcus T. Scotti, Thiago M. de Aquino and Joao X. de Araujo-Junior*


DOI: 10.2174/1573409913666170406150905




Structure-Based Study of Natural Products with Anti-Schistosoma Activity

, 2017; 13(2): 91 - 100

Ibezim Akachukwu*, Olujide O. Olubiyi, Ata Kosisochukwu, Mbah C. John and Nwodo N. Justina


DOI: 10.2174/1573409913666170119114859






Characterizing the Zika Virus Genome – A Bioinformatics Study

, 2016; 12(2): 87 - 97

Ashesh Nandy, Sumanta Dey, Subhash C. Basak, Dorota Bielinska-Waz and Piotr Waz


DOI: 10.2174/1573409912666160401115812



Using Deep Learning for Compound Selectivity Prediction

, 2016; 12(1): 5 - 14

Ruisheng Zhang, Juan Li, Jingjing Lu, Rongjing Hu, Yongna Yuan and Zhili Zhao


DOI: 10.2174/1573409912666160219113250



Open Access Articles



Antiprotozoal Nitazoxanide Derivatives: Synthesis, Bioassays and QSAR Study Combined with Docking for Mechanistic Insight

, 2015; 11(1): 21 - 31

Thomas Scior, Jorge Lozano-Aponte, Subhash Ajmani, Eduardo Hernández-Montero, Fabiola Chávez-Silva, Emanuel Hernández-Núñez, Rosa Moo-Puc, Andres Fraguela-Collar and Gabriel Navarrete-Vázquez




Structure-Guided Design of Antibodies

, 2010; 6(2): 128 - 138

Justin A. Caravella, Deping Wang, Scott M. Glaser and Alexey Lugovskoy




Discovery of Potent Anti-SARS-CoV MPro Inhibitors

, 2007; 3(3): 191 - 200

Suzanne Sirois, Rui Zhang, Weina Gao, Hui Gao, Yun Li, Huiqin Zheng and Dong-Qing Wei






Most Cited Articles

Characterizing the Zika Virus Genome – A Bioinformatics Study

, 2016; 12(2): 87-97.

Ashesh Nandy, Sumanta Dey, Subhash C. Basak, Dorota Bielinska-Waz and Piotr Waz


DOI: 10.2174/1573409912666160401115812






1-R-2-([1,2,4]Triazolo[1,5-c]quinazoline-2-ylthio)etanon(ol)s: Synthesis, Bioluminescence Inhibition, Molecular Docking Studies, Antibacterial and Antifungal Activities

, 2016; 12(1): 29-41.

Lyudmyla M. Antypenko, Sergiy I. Kovalenko, Oleksandr V. Karpenko, Andrew M. Katsev, Volodymyr P. Novikov and Natalia S. Fedyunina


DOI: 10.2174/1573409912666160126142236





Intercorrelation of Major DNA/RNA Sequence Descriptors - A Preliminary Study

, 2016; 12(3): 216-228.

Dwaipayan Sen, Subhadeep Dasgupta, Indrajit Pal, Smarajit Manna, Subhash C. Basak, Ashesh Nandy and Gregory D. Grunwald


DOI: 10.2174/1573409912666160525111918


Artificial Neural Network Analysis of Pharmacokinetic and Toxicity Properties of Lead Molecules for Dengue Fever, Tuberculosis and Malaria

, 2016; 12(1): 52-61.

Shahul H. Nilar, Suresh B. Lakshminarayana, Ngai Ling Ma, Thomas H. Keller, Francesca Blasco and Paul W. Smith


DOI: 10.2174/1573409912999160112113539



Most Accessed Articles

Molecular Docking Studies Applied to a Dataset of Cruzain Inhibitors

, 2018; 14(1): 68-78.

Edeildo Ferreira da Silva-Junior, Paulo Henrique Barcellos Franca, Frederico Favaro Ribeiro, Francisco Jaime Bezerra Mendonca-Junior, Luciana Scotti*, Marcus Tullius Scotti, Thiago Mendonca de Aquino and Joao Xavier de Araujo-Junior


DOI: 10.2174/1573409913666170519112758





Design, Synthesis, and Biological Evaluation of Vanillin Hydroxamic Acid Derivatives as Novel Peptide Deformylase Inhibitors

, 2018; 14(1): 95-101.

Jian Gao, Shengzhi Qiu, Li Liang, Zhixiang Hao, Qianqian Zhou, Fanfan Wang, Jie Mou* and Qisi Lin*


DOI: 10.2174/1573409913666170613074601





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