Current Computer-Aided Drug Design

Editor-in-Chief

Subhash C. Basak
University of Minnesota Duluth
Duluth, MN
(USA)

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Most Cited Article

In Silico Computations of Selective Phytochemicals as Potential Inhibitors Against Major Biological Targets of Diabetes Mellitus

Volume:15   Issue:5
Pp: 401-408
Ammara Akhtar, Anam Amir, Waqar Hussain, Abdul Ghaffar and Nouman Rasool*
DOI: 10.2174/1573409915666190130164923

Beware of External Validation! - A Comparative Study of Several Validation Techniques used in QSAR Modelling promotion: free to download

Volume:14   Issue:4
Pp: 284-291
Subhabrata Majumdar* and Subhash C. Basak
DOI: 10.2174/1573409914666180426144304

In Silico Appraisal, Synthesis, Antibacterial Screening and DNA Cleavage for 1,2,5-thiadiazole Derivative promotion: free to download

Volume:15   Issue:5
Pp: 445-455
Suraj N. Mali, Sudhir Sawant, Hemchandra K. Chaudhari* and Mustapha C. Mandewale
DOI: 10.2174/1573409915666190206142756

In silico Molecular Modelling of Selected Natural Ligands and their Binding Features with Estrogen Receptor Alpha promotion: free to download

Volume:15   Issue:1
Pp: 89-96
V.L. Maruthanila, R. Elancheran*, Nand Kishor Roy, Anupam Bhattacharya, Ajaikumar B. Kunnumakkara, S. Kabilan and Jibon Kotoky
DOI: 10.2174/1573409914666181008165356

Molecular Docking Studies Applied to a Dataset of Cruzain Inhibitors promotion: free to download

Volume:14   Issue:1
Pp: 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

Binding Site and Potency Prediction of Teixobactin and other Lipid II Ligands by Statistical Base Scoring of Conformational Space Maps promotion: free to download

Volume:14   Issue:1
Pp: 29-34
Claudiu N. Lungu and Mircea V. Diudea*
DOI: 10.2174/1573409913666170927113813

4D-QSAR Study of Some Pyrazole Pyridine Carboxylic Acid Derivatives By Electron Conformational-Genetic Algorithm Method

Volume:14   Issue:4
Pp: 370-384
Burak Tuzun, Sevtap Caglar Yavuz, Nazmiye Sabanci and Emin Saripinar*
DOI: 10.2174/1573409914666180514094202

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

Volume:14   Issue:3
Pp: 246-252
Pulakuntla Swetha Reddy, Kiran Bharat Lokhande, Shuchi Nagar, Vaddi Damodara Reddy, P. Sushma Murthy and K. Venkateswara Swamy*
DOI: 10.2174/1573409914666180228111433

Hybrid Docking-QSAR Studies of 1, 4-dihydropyridine-3, 5-Dicarboxamides as Potential Antitubercular Agents promotion: free to download

Volume:14   Issue:1
Pp: 35-53
Yasaman Rasouli and Asghar Davood*
DOI: 10.2174/1573409913666170426154045

Indexing Natural Products for their Antifungal Activity by Filters-based Approach: Disclosure of Discriminative Properties promotion: free to download

Volume:15   Issue:3
Pp: 235-242
Mahmoud Rayan, Ziyad Abdallah, Saleh Abu-Lafi, Mahmud Masalha and Anwar Rayan*
DOI: 10.2174/1573409914666181017100532

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

Volume:14   Issue:2
Pp: 152-159
Apilak Worachartcheewan*, Alla P. Toropova, Andrey A. Toropov, Suphakit Siriwong, Jatupat Prapojanasomboon, Virapong Prachayasittikul and Chanin Nantasenamat
DOI: 10.2174/1573409914666180112094156

Quantitative Structure-Activity Relationships of Aquatic Narcosis: A Review

Volume:14   Issue:1
Pp: 7-28
Chandana Adhikari and Bijay kumar Mishra*
DOI: 10.2174/1573409913666170711130304

Quality by Design Approach for Development and Characterisation of Solid Lipid Nanoparticles of Quetiapine Fumarate

Volume:16   Issue:1
Pp: 73-91
Shweta Agarwal*, Rayasa S. Ramachandra Murthy, Sasidharan Leelakumari Harikumar and Rajeev Garg
DOI: 10.2174/1573409915666190722122827

Parsimony Principle and its Proper use/ Application in Computer-assisted Drug Design and QSAR promotion: free to download

Volume:16   Issue:1
Pp: 1-5
Subhash C. Basak and Marjan G. Vracko
DOI: 10.2174/157340991601200106122854

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

Volume:16   Issue:3
Pp: 245-256
Xi Meng, Lianhua Cui, Fucheng Song, Mingyuan Luan, Junjie Ji, Hongzong Si*, Yunbo Duan and Honglin Zhai
DOI: 10.2174/1573409914666181029123746

Virtual Screening Meets Deep Learning

Volume:15   Issue:1
Pp: 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 promotion: free to download

Volume:15   Issue:1
Pp: 55-66
Sushil K. Kashaw*, Shivangi Agarwal, Mitali Mishra, Samaresh Sau and Arun K. Iyer
DOI: 10.2174/1573409914666181015150731

2D & 3D-QSAR Study on Novel Piperidine and Piperazine Derivatives as Acetylcholinesterase Enzyme Inhibitors

Volume:14   Issue:4
Pp: 391-397
Maryam Nazari, Sayyed Abbas Tabatabai and Elham Rezaee*
DOI: 10.2174/1573409914666180726092800

Finding Novel Anti-carcinomas Compounds by Targeting SFRP4 Through Molecular Modeling, Docking and Dynamic Simulation Studies

Volume:14   Issue:2
Pp: 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

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

Volume:14   Issue:1
Pp: 95-101
Jian Gao, Shengzhi Qiu, Li Liang, Zhixiang Hao, Qianqian Zhou, Fanfan Wang, Jie Mou* and Qisi Lin*
DOI: 10.2174/1573409913666170613074601

Editorial: A Possible Chemo-biodescriptor Framework for the Prediction of Toxicity of Nanosubstances: An Integrated Computational Approach promotion: free to download

Volume:14   Issue:1
Pp: 2-4
Marjan Vracko, Frank A. Witzmann and Subhash C. Basak
DOI: 10.2174/157340991401180321111721