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Current Computer-Aided Drug Design

Volume 16, 6 Issues, 2020
ISSN: 1875-6697 (Online)
ISSN: 1573-4099 (Print)
This journal supports open access
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In the current pandemic scenario, publication process of all articles related to Coronavirus will be expedited, for timely publication of much needed research

Aims & Scope

Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design.

Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews/mini-reviews, original research articles and letter articles written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, theoretical chemistry; computational chemistry; computer and molecular graphics; molecular modeling; protein engineering; drug design; expert systems; general structure-property relationships; molecular dynamics; chemical database development and usage etc., providing excellent rationales for drug development.

Current Computer-Aided Drug Design

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Volume 16

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Number 3



Review Article



Research Article



Research Article

Virtual Screening for Type II B Inhibitors of B-RafV600E Kinase

, 16(3): 222 - 230

Kai-Xiong Qiu, Wen Zhang, Fang Yu, Wei Li, Zhong-Wen Sun, Shu-Qun Zhang, Ya-Juan Chen and Hui-Ding Xie*


DOI: 10.2174/1573409915666190130162821


Research Article



Research Article

In Silico Design of Fusion Toxin DT389GCSF and a Comparative Study

, 16(3): 238 - 244

Maryam G. Siahmazgi, Mohammad A.N. Khalili*, Fathollah Ahmadpour, Sirus Khodadadi and Mehdi Zeinoddini


DOI: 10.2174/1573409914666181012151242


Research Article

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

, 16(3): 245 - 256

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


DOI: 10.2174/1573409914666181029123746


Research Article



Research Article



Articles Ahead of Print


A Comprehensive in silico Study Towards Understanding the Inhibitory Mechanism of Lactoperoxidase by Dapsone and Propofol


Rameez Jabeer Khan, Rajat Kumar Jha, Gizachew Muluneh Amera, Jayaraman Muthukumaran, Rashmi Prabha Singh and Amit Kumar Singh*


DOI: 10.2174/1573409916666200628104134
View Abstract View on PubMed



Molecular Docking, Physicochemical Properties, Pharmacokinetics and Toxicity of Flavonoids Present in Euterpe Oleracea Martius


Nayana Keyla Seabra de Oliveira, Marcos Rafael Silva Almeida, Franco Márcio Maciel Pontes, Mariana Pegrucci Barcelos, Guilherme Martins Silva, Carlos Henrique Tomich de Paula da Silva, Rodrigo Alves Soares Cruz and Lorane Izabel da Silva Hage-Melim*


DOI: 10.2174/1573409916666200619122803
View Abstract View on PubMed








Abstracts Ahead of Print

There are currently no Abstracts Ahead of Print available for this journal.

Published Contents

Editor's Choice






Broad Spectrum Peptide Vaccine Design Against Hepatitis C Virus

, 2019; 15(2): 120 - 135

Sherly Kurnia Dewi, Soegianto Ali and Vivitri Dewi Prasasty*


DOI: 10.2174/1573409914666181003151222



Virtual Screening Meets Deep Learning

, 2019; 15(1): 6 - 28

Javier Pérez-Sianes, Horacio Pérez-Sánchez and Fernando Díaz*


DOI: 10.2174/1573409914666181018141602






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

Research Article

In silico molecular modelling of selected natural ligands and their binding features with estrogen receptor alpha

, 2019; 15(1): 89-96.

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


DOI: 10.2174/1573409914666181008165356



Research Article

In Silico Appraisal, Synthesis, Antibacterial Screening and DNA Cleavage for 1,2,5-thiadiazole Derivative

, 2019; 15(5): 445-455.

Suraj N. Mali, Sudhir Sawant, Hemchandra K. Chaudhari* and Mustapha C. Mandewale


DOI: 10.2174/1573409915666190206142756



Research Article

Indexing natural products for their antifungal activity by filters-based approach: Disclosure of discriminative properties

, 2019; 15(3): 235-242.

Mahmoud Rayan*, Ziyad Abdallah, Saleh Abu-Lafi, Mahmud Masalha and Anwar Rayan*


DOI: 10.2174/1573409914666181017100532


Research Article

3d-qsar and molecular docking studies on design anti-prostate cancer curcumin analogues

, 2020; 16(3): 245-256.

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


DOI: 10.2174/1573409914666181029123746


Research Article

Synthesis, antibacterial activity and molecular docking of phospholidinones in stigmastane series

, 2019; 15(3): 259-264.

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


DOI: 10.2174/1573409914666181029122448


Research Article

A novel amino acid sequence-based computational approach to predicting cell-penetrating peptides

, 2019; 15(3): 206-211.

Jihui Tang*, Jie Ning , Xiaoyan Liu , Baoming Wu and Rongfeng Hu *


DOI: 10.2174/1573409914666180925100355





Research Article

Molecular docking analysis of caspase-3 activators as potential anticancer agents

, 2019; 15(1): 55-66.

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


DOI: 10.2174/1573409914666181015150731


Review Article

The monte carlo method as a tool to build up predictive qspr/qsar

, 2020; 16(3): 197-206.

Andrey A. Toropov* and Alla P. Toropova


DOI: 10.2174/1573409915666190328123112





Most Accessed Articles




Virtual Screening Meets Deep Learning

, 2019; 15(1): 6-28.

Javier Pérez-Sianes, Horacio Pérez-Sánchez and Fernando Díaz*


DOI: 10.2174/1573409914666181018141602




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


DOI: 10.2174/157340907781695440





Editor-in-Chief

Subhash C. Basak
University of Minnesota Duluth
Duluth, MN
(USA)
Biography View Full Editorial Board

Journal History

Current Computer-Aided Drug Design was introduced in 2005 and Dr. Subhash C. Basak is acting as an Editor-in-Chief since 2012.

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