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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 2



Review Article



Research Article



Research Article



Research Article



Research Article



Research Article

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

, 15(2): 182 - 192

Ramalakshmi Natarajan*, Ayarivan Puratchikody, Vignesh Muralidharan, Mukesh Doble* and Arunkumar Subramani


DOI: 10.2174/1573409914666181011145922


Articles Ahead of Print

Non Nucleoside Reverse Transcriptase Inhibitors, Molecular Docking Studies and Antitubercular Activity of Thiazolidin-4-one Derivatives


Trupti S. Chitre*, Shital M. Patil, Anagha G. Sujalegaonkar, Kalyani D. Asgaonkar, Vijay M. Khedkar, Dinesh R. Garud, Prakash C. Jha, Sharddha Y. Gaikwad, Smita S. Kulkarni, Amit Choudhari and Dhiman Sarkar


View Abstract View on PubMed




Computational Studies of bis-2-Oxoindoline Succinohydrazides and their In Vitro Cytotoxicity


Ravi Jarapula, Vishnu Nayak Badavath, Shriram Rekulapally and Sarangapani Manda*


View Abstract View on PubMed






Synthesis, Antibacterial Activity and Molecular Docking of Phospholidinones in Stigmastane Series


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


View Abstract View on PubMed


Comparative Docking Studies a Drug Design Tool for Some Pyrazine- Thiazolidinone based Derivatives for Anti-HIV Activity


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


View Abstract View on PubMed


Abstracts Ahead of Print

VaxiJen Dataset of Bacterial Immunogens: An Update


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


View Abstract


In Silico-QSAR Modelling of Predicted Rho Kinase Inhibitors against Cardio Vascular Diseases


Sarvesh Paliwal, Swapnil Sharma, Seema Kesar*, Pooja Mishra, Monika Chauhan, Richa Arya, Kirtika Madan and Shagufta Khan


View Abstract







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


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


View Abstract




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

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 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





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 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




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



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