Contents

Current Computer-Aided Drug Design, Volume 9 - Number 3

Editorial (Thematic Issue: Chemo- and Bioinformatics in the Discovery of Antimalarial Drugs and Arthropod Repellents to Counter Vector Borne Diseases (VBDs))

, 9(3): 299

Ramanathan Natarajan, Apurba K. Bhattacharjee and Yenamandra S. Prabhakar


DOI: 10.2174/15734099113099990016




How Computational Studies of Mosquito Repellents Contribute to the Control of Vector Borne Diseases

, 9(3): 300 - 307

Przemyslaw Miszta, Subhash C. Basak, Ramanathan Natarajan and Wieslaw Nowak


DOI: 10.2174/15734099113099990018




In Silico Stereo-Electronic Analysis of PMD (p-Menthane-3-8-Diol) and its Derivatives for Pharmacophore Development May Aid Discovery of Novel Insect Repellents

, 9(3): 308 - 316

Apurba K. Bhattacharjee


DOI: 10.2174/15734099113099990021




Topological and Physicochemical Characteristics of 1,2,3,4-Tetrahydroacridin- 9(10H)-Ones and Their Antimalarial Profiles: A Composite Insight to the Structure-Activity Relation§

, 9(3): 317 - 335

Brij K. Sharma, Saroj Verma and Yenamandra S. Prabhakar


DOI: 10.2174/15734099113099990017




Exploration of Important Sites of Antimalarial Endochins for Optimum Structural Modification Using Group-Based QSAR (G-QSAR) Modeling

, 9(3): 336 - 349

Probir Kumar Ojha and Kunal Roy


DOI: 10.2174/15734099113099990019




QSAR and Pharmacophore Modeling of Natural and Synthetic Antimalarial Prodiginines

, 9(3): 350 - 359

Baljinder Singh, Ram A. Vishwakarma and Sandip B. Bharate


DOI: 10.2174/15734099113099990020




Molecular Docking and ADME Studies of Natural Compounds of Agarwood Oil for Topical Anti-Inflammatory Activity

, 9(3): 360 - 370

Dharmendra K. Yadav, Vipin Mudgal, Jyoti Agrawal, Anil K. Maurya, Dnyaneshwar U. Bawankule, Chandan S. Chanotiya, Feroz Khan and Sanjog T. Thul


DOI: 10.2174/1573409911309030012




A Novel Combined Pharmacophore Mapping and Quantitative Structure Selectivity Relationship Analysis for the Development of Potent and Selective Human Aldose Reductase Inhibitors

, 9(3): 371 - 384

Bhawna Vyas, Baldev Singh and Om Silakari


DOI: 10.2174/1573409911309030008




CoMFA, CoMSIA and HQSAR Studies of Acetylcholinesterase Inhibitors

, 9(3): 385 - 395

Yu-Ren Jiang, Yan-Yan Yang, Yu-Ling Chen and Zhong-Jie Liang


DOI: 10.2174/15734099113099990015




Accelerating Quantum Chemistry Calculations with Graphical Processing Units - Toward in High-Density (HD) Silico Drug Discovery

, 9(3): 396 - 401

Yohsuke Hagiwara, Kazuki Ohno, Masaya Orita, Ryota Koga, Toshio Endo, Yutaka Akiyama and Masakazu Sekijima


DOI: 10.2174/15734099113099990031




In Silico Pharmacophore Modeling on Known Pyridinium Oxime Reactivators of Cyclosarin (GF) Inhibited AChE to Aid Discovery of Potential, More Efficacious Novel Non-Oxime Reactivators

, 9(3): 402 - 411

Apurba K. Bhattacharjee, Kamil Musilek and Kamil Kuca


DOI: 10.2174/15734099113099990012




Metabolite Concentration as a Criterion for Antibacterial Discovery

, 9(3): 412 - 416

Zhong-Yi Wang, Qiang Zhu and Hong-Yu Zhang


DOI: 10.2174/15734099113099990030




Ligand Based Validated Comparative Chemometric Modeling and Pharmacophore Mapping of Aurone Derivatives as Antimalarial Agents

, 9(3): 417 - 432

Nilanjan Adhikari, Amit Kumar Halder, Chanchal Mondal and Tarun Jha


DOI: 10.2174/15734099113099990014




3D QSAR Studies on Substituted Benzimidazole Derivatives as Angiotensin II-AT1 Receptor Antagonist

, 9(3): 433 - 445

Vivek K. Vyas, Manjunath Ghate, Chetan Chintha and Paresh Patel


DOI: 10.2174/15734099113099990028




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