Current Computer-Aided Drug Design

Synthesis, SAR, In silico Appraisal and Anti-Microbial Study of Substituted 2-aminobenzothiazoles Derivatives

Volume: 16   Issue: 6
Pp: 802-813
Devidas G. Anuse, Suraj N. Mali, Bapu R. Thorat*, Ramesh S. Yamgar and Hemchandra K. Chaudhari
DOI: 10.2174/1573409915666191210125647

Searching for Potential Novel BCR-ABL Tyrosine Kinase Inhibitors Through G-QSAR and Docking Studies of Some Novel 2-Phenazinamine Derivatives

Volume: 16   Issue: 5
Pp: 501-510
Mayura Kale*, Gajanan Sonwane and Yogesh Choudhari
DOI: 10.2174/1573409914666181022142934

Computational Drug Repurposing: Classification of the Research Opportunities and Challenges

Volume: 16   Issue: 4
Pp: 354-364
Seyedeh Shaghayegh Sadeghi and Mohammad Reza Keyvanpour*
DOI: 10.2174/1573409915666190613113822

Structural Relationship Study of Octanol-Water Partition Coefficient of Some Sulfa Drugs Using GA-MLR and GA-ANN Methods

Volume: 16   Issue: 3
Pp: 207-221
Etratsadat Dadfar, Fatemeh Shafiei* and Tahereh M. Isfahani
DOI: 10.2174/1573409915666190301124714

Evaluation of Chemotherapeutic Activity of the Selected Bases’ Analogues of Nucleic Acids Supported by ab initio Various Quantum Chemical Calculations

Volume: 16   Issue: 2
Pp: 93-103
Piotr Kawczak*, Leszek Bober and Tomasz Bączek
DOI: 10.2174/1573409915666190206212024

Computational Approaches as Rational Decision Support Systems for Discovering Next-Generation Antitubercular Agents: Mini-Review

Volume: 15   Issue: 5
Pp: 369-383
Rahul Balasaheb Aher and Kunal Roy*
DOI: 10.2174/1573409915666190130153214

3D-QSAR and Molecular Docking Studies on Oxadiazole Substituted Benzimidazole Derivatives: Validation of Experimental Inhibitory Potencies Towards COX-2

Volume: 15   Issue: 4
Pp: 277-293
Vivek Asati, Piyush Ghode, Shalini Bajaj, Sanmati K. Jain and Sanjay K. Bharti*
DOI: 10.2174/1573409914666181003153249

A Novel Amino Acid Sequence-based Computational Approach to Predicting Cell-penetrating Peptides

Volume: 15   Issue: 3
Pp: 206-211
Jihui Tang*, Jie Ning, Xiaoyan Liu, Baoming Wu and Rongfeng Hu*
DOI: 10.2174/1573409914666180925100355

Broad Spectrum Peptide Vaccine Design Against Hepatitis C Virus

Volume: 15   Issue: 2
Pp: 120-135
Sherly Kurnia Dewi, Soegianto Ali and Vivitri Dewi Prasasty*
DOI: 10.2174/1573409914666181003151222

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

Synthesis, In silico Molecular Docking and Pharmacokinetic Studies, In vitro Antimycobacterial and Antimicrobial Studies of New Imidozolones Clubbed with Thiazolidinedione

Volume: 14   Issue: 4
Pp: 269-283
Imran. H. Khan, Navin B. Patel* and Vatsal M. Patel
DOI: 10.2174/1573409914666180516113552

Computational Exploration of Natural Compounds to Target Cytosolic Phospholipase A 2 Protein: A Novel Therapeutic Target for Spinal Cord Injury

Volume: 14   Issue: 2
Pp: 117-124
Hongwu Fan, Shengqun Wang, Qiheng Zhao and Zhigang Qin*
DOI: 10.2174/1573409914666180123100714

Binding Site and Potency Prediction of Teixobactin and other Lipid II Ligands by Statistical Base Scoring of Conformational Space Maps

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

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

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

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

Screening of Potential Lead Molecule as Novel MurE Inhibitor: Virtual Screening, Molecular Dynamics and In Vitro Studies

Volume: 13   Issue: 1
Pp: 8-21
Kunal Zaveri and Patnala Kiranmayi
DOI: 10.2174/1573409912666161010142943

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

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

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

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

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

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

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

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

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

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

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

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

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