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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

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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 4



Research Article



Research Article



Research Article



Research Article



Research Article

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

, 14(4): 310 - 321

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


DOI: 10.2174/1573409914666180516115450




Research Article



Research Article



Research Article



Articles Ahead of Print

2D QSAR Analysis of Substituted Quinoxalines for their Antitubercular and Antileptospiral Activities


N. Ramalakshmi*, A. Puratchikody, Vignesh Muralidharan, Mukesh Doble* and Arunkumar Subramani


View Abstract View on PubMed



Virtual Screening Meets Deep Learning


Javier Perez-Sianes , Horacio Perez-Sanchez and Fernando Diaz*


View Abstract View on PubMed



Molecular Docking Analysis of Caspase-3 Activators as Potential Anticancer Agents


Sushil K. Kashaw*, Shivangi Agarwal, Mitali Mishra, Samaresh Sau and Arun Iyer


View Abstract View on PubMed



In silico Molecular Modelling of Selected Natural Ligands and their Binding Features with Estrogen Receptor Alpha


V. L. Maruthanila, R. Elancheran*, Nand Kishor Roy, Anupam Bhattacharya, Ajaikumar B. Kunnumakkara, S. Kabilan and Jibon Kotoky


View Abstract View on PubMed





Abstracts Ahead of Print

Virtual Screening Strategy Combined Bayesian Classification Model, Molecular docking for Acetyl-CoA Carboxylases Inhibitors


Wei-Neng Zhou, Yan-Min Zhang, Xin Qiao, Jing Pan, Ling-Feng Yin, Lu Zhu, Jun-Nan Zhao, Shuai Lu, Tao Lu, Ya-Dong Chen* and Hai-Chun Liu


View Abstract



3D-QSAR and Molecular Docking Studies on Design Anti-prostate Cancer Curcumin Analogues


Xi Meng, Lianhua Cui, Fucheng Song, Mingyuan Luan, Junjie Ji, Hongzong Si*, Yunbo Duan and Honglin Zhai


View Abstract


Synthesis, antibacterial activity and MD of phospholidinones in stigmastane series


Azhar U. Khan, Mahboob Alam*, Soonheum Park, Poonam Diwedi, Sunil Sharma and Sapna Jain


View Abstract




Molecular Modeling and Simulation of Transketolase from Orthosiphon stamineus


Ng Mei Ling, Zaidah binti Rahmat* and Mohd Shahir Shamsir bin Omar*


View Abstract




In silico design of fusion toxin DT389GCSF and comparison of interaction it with GCSF receptor rather than DT486GCSF


Maryam Ghodrati Siahmazgi, Mohammad Ali Nasiri Khalili*, Fathollah Ahmadpour, Sirus Khodadadi and Mehdi Zeinoddini


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



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





Quantitative Structure-activity Relationship Study of Betulinic Acid Derivatives Against HIV using SMILES-based Descriptors

, 2018; 14(2): 152-159.

Apilak Worachartcheewan*, Alla P. Toropova, Andrey A. Toropov, Suphakit Siriwong, Jatupat Prapojanasomboon, Virapong Prachayasittikul and Chanin Nantasenamat


DOI: 10.2174/1573409914666180112094156






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