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Current Computer-Aided Drug Design

Volume 15, 5 Issues, 2019
ISSN: 1875-6697 (Online)
ISSN: 1573-4099 (Print)
This journal supports open access

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 15

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Number 3



Research Article

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

, 15(3): 193 - 205

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 *


DOI: 10.2174/1573409914666181109110030


Research Article



Research Article



Research Article



Research Article



Research Article



Research Article

Comparative Docking Studies: A Drug Design Tool for Some Pyrazine- Thiazolidinone Based Derivatives for Anti-HIV Activity

, 15(3): 252 - 258

Kalyani Dhirendra Asgaonkar*, Shital Manoj Patil*, Trupti Sameer Chitre, Vaibhav Nanabhau Ghegade, Saurabh Radhaji Jadhav, Sajid Shaukat Sande and Atharva Sudhakar Kulkarni


DOI: 10.2174/1573409915666181219125944


Research Article



Articles Ahead of Print




Computational Drug Designing and Prediction Of Important Parameters Using in silico Methods- A Review


Tahmeena Khan*, Alfred J. Lawrence, Iqbal Azad, Saman Raza, Seema Joshi and Abdul Rahman Khan


View Abstract View on PubMed





VaxiJen Dataset of Bacterial Immunogens: An Update


Nevena Zaharieva, Ivan Dimitrov, Darren R. Flower and Irini Doytchinova*


View Abstract View on PubMed




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






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




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

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



Research Article

Finding novel anti-carcinomas compounds by targeting SFRP4 through molecular modeling, docking and dynamic simulation studies

, 2018; 14(2): 160-173.

M. Hassan , M. Azhar, Q. Abbas, H. Raza, A.A. Moustafa, S. Shahzadi, Z. Ashraf* and S.Y. Seo*


DOI: 10.2174/1573409914666180112100122


Review Article

Quantitative structure-activity relationships of aquatic narcosis: A review

, 1 March 2018; 14(1): 7-28.

Chandana Adhikari and Bijay kumar Mishra*


DOI: 10.2174/1573409913666170711130304



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

Molecular modeling, docking, dynamics and simulation of gefitinib and its derivatives with EGFR in non-small cell lung cancer

, 2018; 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









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


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



In Silico Identification of Novel Apolipoprotein E4 Inhibitor for Alzheimer’s Disease Therapy

, 2019; 15(1): 97-103.

Saddia Bano, Muhammad Asif Rasheed, Farrukh Jamil, Muhammad Ibrahim* and Sumaira Kanwal*


DOI: 10.2174/1573409914666181008164209



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 Strategy Combined Bayesian Classification Model, Molecular Docking for Acetyl-CoA Carboxylases Inhibitors

, 2019; 15(3): 193-205.

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 *


DOI: 10.2174/1573409914666181109110030




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