Current Computer-Aided Drug Design

Editor-in-Chief:

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

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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

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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

Volume: 13   Issue: 4
Pp: 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

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Adsorption of Antifungal Drugs Inside Pristine and Functionalized Fullerenes and Nanotubes: DFT Investigation

Volume: 13   Issue: 3
Pp: 177-185
Tomasz Pieńko*, Monika, Grudzień, Przemysław Paweł Taciak and Aleksander P. Mazurek
DOI: 10.2174/1573409913666170303112858

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Structure-Based Study of Natural Products with Anti-Schistosoma Activity

Volume: 13   Issue: 2
Pp: 91-100
Ibezim Akachukwu*, Olujide O. Olubiyi, Ata Kosisochukwu, Mbah C. John and Nwodo N. Justina
DOI: 10.2174/1573409913666170119114859

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Mathematical Nanotoxicoproteomics: Quantitative Characterization of Effects of Multi-walled Carbon Nanotubes (MWCNT) and TiO2 Nanobelts (TiO2-NB) on Protein Expression Patterns in Human Intestinal Cells promotion: free to download

Volume: 12   Issue: 4
Pp: 259-264
Subhash C. Basak, Marjan Vracko and Frank A. Witzmann
DOI: 10.2174/1573409912666160824145722

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Genome Wide Analysis of Chlamydia pneumoniae for Candidate Vaccine Development promotion: free to download

Volume: 12   Issue: 3
Pp: 206-215
Ankita Sharma, Soundhara Rajan G, Rupsi Kharb and Sagarika Biswas
DOI: 10.2174/1573409912666160526143114

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Characterizing the Zika Virus Genome – A Bioinformatics Study promotion: free to download

Volume: 12   Issue: 2
Pp: 87-97
Ashesh Nandy, Sumanta Dey, Subhash C. Basak, Dorota Bielinska-Waz and Piotr Waz
DOI: 10.2174/1573409912666160401115812

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Using Deep Learning for Compound Selectivity Prediction promotion: free to download

Volume: 12   Issue: 1
Pp: 5-14
Ruisheng Zhang, Juan Li, Jingjing Lu, Rongjing Hu, Yongna Yuan and Zhili Zhao
DOI: 10.2174/1573409912666160219113250

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Prediction of Mutagenicity of Chemicals from Their Calculated Molecular Descriptors: A Case Study with Structurally Homogeneous versus Diverse Datasets promotion: free to download

Volume: 11   Issue: 2
Pp: 117-123
Subhash C. Basak and Subhabrata Majumdar
DOI: 10.2174/1871524915666150722121322

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Enhanced Action Potential Passage Through the Node of Ranvier of Myelinated Axons via Proton Hopping promotion: free to download

Volume: 11   Issue: 1
Pp: 5-7
Lemont Kier, Lowell Hall and Robert M. Tombes
DOI: 10.2174/157340991101150722142734

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Docking Modes of BB-3497 into the PDF Active Site – A Comparison of the Pure MM and QM/MM Based Docking Strategies promotion: free to download

Volume: 10   Issue: 4
Pp: 315-326
Tripti Kumari, Upasana Issar and Rita Kakkar
DOI: 10.2174/157340991004150518145522

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Public Databases of Plant Natural Products for Computational Drug Discovery promotion: free to download

Volume: 10   Issue: 3
Pp: 191-196
Chun-Wei Tung
DOI: 10.2174/1573409910666140414145934

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Mitotic Checkpoint Proteins Mad1 and Mad2 Structural and Functional Relationship with Implication in Genetic Diseases promotion: free to download

Volume: 10   Issue: 2
Pp: 168-181
Speranta Avram, Maria Mernea, Dan Florin Mihailescu, Corina Duda Seiman, Daniel Duda Seiman and Mihai Viorel Putz
DOI: 10.2174/1573409910666140410124315

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Marine Natural Products as Acetylcholinesterase Inhibitor: Comparative Quantum Mechanics and Molecular Docking Study promotion: free to download

Volume: 10   Issue: 1
Pp: 83-95
Maryam Farrokhnia and Iraj Nabipour
DOI: 10.2174/1573409910666140408155615

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Adapting Interrelated Two-Way Clustering Method for Quantitative Structure-Activity Relationship (QSAR) Modeling of Mutagenicity/Non- Mutagenicity of a Diverse Set of Chemicals promotion: free to download

Volume: 9   Issue: 4
Pp: 463-471
Subhabrata Majumdar, Subhash C. Basak and Gregory D. Grunwald
DOI: 10.2174/15734099113096660045

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How Computational Studies of Mosquito Repellents Contribute to the Control of Vector Borne Diseases promotion: free to download

Volume: 9   Issue: 3
Pp: 300-307
Przemyslaw Miszta, Subhash C. Basak, Ramanathan Natarajan and Wieslaw Nowak
DOI: 10.2174/15734099113099990018

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Molecular Determinants of the Bacterial Resistance to Fluoroquinolones: A Computational Study promotion: free to download

Volume: 9   Issue: 2
Pp: 281-288
Cecylia S. Lupala, Patricia Gomez-Gutierrez and Juan J. Perez
DOI: 10.2174/15734099113099990004

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