Journal Contents: International Journal of Quantitative Structure-Property Relationships (IJQSPR)

Volume 8 (2023)
Issue 1
Article 79
QSAR Study of N-((3-Benzamido-4-oxo-3,4-Dihydroquinazolin 2-yl)methyl)-N-(Substituted) Phenyl Benzamide as Antiulcer Agents (pages 1-14)
Dharmishtha R. Parmar (L. M. College of Pharmacy, India), B. N. Suhagia (Dharamsinh Desai University, India)
Volume 7 (2022)
Issue 1
Article 0
Creation of Quantitative Feature Toxicity Relationship Models for Cytotoxicity of Cadmium Containing Quantum Dots Towards HEK Cells Using QuasiSMILES (pages 1-20)
Parvin Kumar (Kurukshetra University, Kurukshetra, India), Sunil Kumar (Guru Jambheshwar University of Science and Technology, Hisar, India), Ashwani Kumar (Guru Jambheshwar University of Science and Technology, Hisar, India)
Article 0
2D QSAR of 3-(Piperidin-1-yl)-5,6,7,8-Tetrahydropyrido[3,4-b] Pyrazine Derivatives With GPCR-6 Inhibitory Activity (pages 1-27)
Kaushik Sarkar (University of North Bengal, India), Biswajit Debsarma (University of North Bengal, India), Rajesh Kumar Das (University of North Bengal, India)
Article 12
QSAR Regression Models for Predicting the Activity of Inhibitors of Staphylococcus Epidermidis (pages 1-17)
Sharav A. Desai (Pioneer Pharmacy Degree College, India)
Article 27
GCN-Based Structure-Activity Relationship and DFT Studies of Staphylococcus aureus FabI Inhibitors (pages 1-16)
Gabriel Corrêa Veríssimo (Universidade Federal de Minas Gerais, Brazil), Valtair Severino dos Santos Junior (Universidade Federal de Minas Gerais, Brazil), Philipe Oliveira Fernandes (Universidade Federal de Minas Gerais, Brazil), Shoichi Ishida (Graduate School of Pharmaceutical Sciences, Japan), Ryosuke Kojima (Graduate School of Medicine, Japan), Yasushi Okuno (Graduate School of Medicine, Japan), Jadson Castro Gertrudes (Universidade Federal de Ouro Preto, Brazil), Vinicius Gonçalves Maltarollo (Universidade Federal de Minas Gerais, Brazil)
Article 30
QSAR Study, Molecular Docking, and Pharmacokinetic Analysis of Substituted Dihydropyrimidinone as ErbB2 Inhibitors (pages 1-17)
Sayandeep Deoghuria (Department of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Siksha o Anusandhan (deemed), Bhubaneswar, India), Aastha Mahapatra (Department of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Siksha ‘O' Anusandhan (deemed), Bhubaneswar, India), Nilima R. Das (Department of CSIT, Siksha ‘O' Anusandhan (deemed), Bhubaneswar, India), P. Ganga Raju Achary (Department of Chemistry, Siksha ‘O' Anusandhan (deemed), Bhubaneswar, India), Tripti Sharma (Department of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Siksha o Anusandhan (deemed), Bhubaneswar, India)
Article 58
Structure-Activity Relationship Studies of Staphylococcus aureus DNA Gyrase B Inhibitors as Antibacterial Agents Employing Random Forest Models (pages 1-16)
Philipe Oliveira Fernandes (Departamento de Produtos Farmacêuticos, Faculdade de Farmácia, Universidade Federal de Minas Gerais, Brazil), Vinicius Gonçalves Maltarollo (Departamento de Produtos Farmacêuticos, Faculdade de Farmácia, Universidade Federal de Minas Gerais, Brazil)
Issue 2
Special Issue on Computational Modeling Approaches in Health, Food, Environment, and Materials Sciences
Guest Editorial Preface
Supratik Kar (Interdisciplinary Nanotoxicity Center, Department of Chemistry, Physics, and Atmospheric Sciences, Jackson State University, USA), Pravin Ambure (ProtoQSAR SL, European Center of Innovative Enterprises (CEEI), Technological Park of Paterna, Valencia, Spain)
Article 9
First QSTR Report on Allium Cepa Phytotoxicity of Pesticides (pages 1-28)
Anjali Murmu (Guru Ghasidas Vishwavidyalaya, India), Purusottam Banjare (Guru Ghasidas Vishwavidyalaya, India), Jagadish Singh (Guru Ghasidas Vishwavidyalaya, India), Partha Pratim Roy (Guru Ghasidas Vishwavidyalaya, India)
Article 10
De-Novo Design of Hits Against New Delhi Metallo-β-Lactamase Enzyme (pages 1-13)
Arindam Maity (Department of Pharmaceutical Technology, JIS University, India), Sarmi Sardar (BCDA College of Pharmacy and Technology, India), Shilpa Chatterjee (Chosun University, South Korea), Nripendra Nath Bala (BCDA College of Pharmacy and Technology, India), Sudhan Debnath (Maharaja Bir Bikram College, India), Debanjan Sen (BCDA College of Pharmacy and Technology, India)
Article 11
Classification of Parkinson's Disease Using Motor and Non-Motor Biomarkers Through Machine Learning Techniques (pages 1-21)
Anirudh Reddy Cingireddy (Jackson State University, USA), Robin Ghosh (Jackson State University, USA), Venkata Kiran Melapu (Jackson State University, USA), Sravanthi Joginipelli (Jackson State University, USA), Tor A. Kwembe (Jackson State University, USA)
Article 12
2D-QSAR Modeling of Quinazolinone Derivatives as Angiotensin II Type 1a Receptor Blockers (pages 1-20)
Sapan K. Shah (Priyadarshini J. L. College of Pharmacy, India), Dinesh R. Chaple (Priyadarshini J. L. College of Pharmacy, India)
Article 13
Exploring Quantitative Structure-Activity Relationships (QSARs) for Urea-Based Dual FAAH and sEH Inhibitors (pages 1-17)
Jaswanthi Padala (Sri Padmavati Mahila University, India), Shaheen Begum (Sri Padmavati Mahila University, India), Bharathi Koganti (Sri Padmavati Mahila University, India), Arifa Begum S. K. (Bharat Institute of Technology, India)
Issue 3
Issue 4
Volume 6 (2021)
Issue 1
Article 1
The Position of ADME Predictions in Multi-Objective QSAR (pages 1-8)
Anna Tsantili-Kakoulidou (Faculty of Pharmacy, National and Kapodistrian University of Athens, Athens, Greece)
Article 2
QSAR Study of α-Glucosidase Inhibitors for Benzimidazole Bearing Bis-Schiff Bases Using CoMFA, CoMSIA, and Molecular Docking (pages 9-24)
Ayoub Khaldan (Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes, Morocco), Soukaina Bouamrane (Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes, Morocco), Reda El-Mernissi (Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes, Morocco), Khalil El Khatabi (Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes, Morocco), Ilham Aanouz (Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes, Morocco), Abderrahmane Aggoram (Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes, Morocco), Abdelouahid Sbai (Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes, Morocco), Mohammed Bouachrine (Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes, Morocco & EST Khenifra, Sultan Moulay Sliman University, Benimellal, Morocco), Tahar Lakhlifi (Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes, Morocco)
Article 3
In silico Predictive Phytotoxicity Modeling of lactuca sativa of Personal Care Product Ingredients (pages 25-44)
Aadarsh Vishvkarma (Institute of Pharmaceutical Sciences, Guru Ghasidas Vishwavidyalaya, India), Purusottam Banjare (Institute of Pharmaceutical Sciences, Guru Ghasidas Vishwavidyalaya, India), Jagadish Singh (Institute of Pharmaceutical Sciences, Guru Ghasidas Vishwavidyalaya, India), Partha Pratim Roy (Institute of Pharmaceutical Sciences, Guru Ghasidas Vishwavidyalaya, India)
Article 4
QSAR Classification of Anticancer Heterocyclichydrazones With Reactivity Descriptors (pages 45-62)
Maria Rosa Rodriguez (CITCa, Argentina), Pablo Roman Duchowicz (INIFTA, Argentina), Nieves Carolina Comelli (CITCA-CONICET, Argentina)
Issue 2
Article 1
Monte Carlo Optimization-Based QSAR Study of Some Indole-Based Mcl-1 Inhibitors (pages 1-18)
Sudipta Nandi (Dr. Harisingh Gour University, India), Kalyan Ghosh (Dr. Harisingh Gour University, India), Anju Rathore (Dr. Harisingh Gour University, India), Adarsh Sahu (Dr. Harisingh Gour University, India), Shovanlal Gayen (Dr. Harisingh Gour University, India)
Article 2
QSAR Modeling and Prediction of Triptan Binding Affinities (pages 19-28)
Lucas Alland (Newark Academy, USA), Solomon H. Jacobson (Ashland, LLC, USA)
Article 3
Application of Artificial Intelligence and Machine Learning Techniques in Classifying Extent of Dementia Across Alzheimer's Image Data (pages 29-46)
Robin Ghosh (Department of Computational and Data-Enabled Science and Engineering, Jackson State University, Jackson, USA), Anirudh Reddy Cingreddy (Department of Computational and Data-Enabled Science and Engineering, Jackson State University, Jackson, USA), Venkata Melapu (Department of Electrical and Computer Engineering and Computer Science, Jackson State University, Jackson, USA), Sravanthi Joginipelli (Department of Electrical and Computer Engineering and Computer Science, Jackson State University, Jackson, USA), Supratik Kar (Interdisciplinary Center for Nanotoxicity, Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, Jackson, USA)
Article 4
Alternative QSAR Study for Unsymmetrical Aromatic Disulfide Anti-SARS Inhibitors (pages 47-57)
Pablo Roman Duchowicz (Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), Argentina), Silvina Fioressi (CONICET, Universidad de Belgrano, Argentina), Gustavo Romanelli (CINDECA, Argentina), Daniel E. Bacelo (CONICET, Universidad de Belgrano, Argentina)
Article 5
Identification of Potential Mpro Inhibitors for the Treatment of COVID-19 by Targeted Covalent Inhibition: An In Silico Approach (pages 58-77)
Dushyant V. Patel (Faculty of Pharmacy, The Maharaja Sayajirao University of Baroda, India), Divya M. Teli (Department of Pharmaceutical Chemistry, L. M. College of Pharmacy, India), Ashish M. Kanhed (Shobhaben Pratapbhai Patel School of Pharmacy and Technology Management, SVKM's NMIMS University, India), Nirav R. Patel (Faculty of Pharmacy, The Maharaja Sayajirao University of Baroda, India), Bhavik S. Shah (Faculty of Pharmacy, The Maharaja Sayajirao University of Baroda, India), Amisha K. Vora (Shobhaben Pratapbhai Patel School of Pharmacy and Technology Management, SVKM's NMIMS University, India), Mahesh T. Chhabria (Department of Pharmaceutical Chemistry, L. M. College of Pharmacy, India), Mange Ram Yadav (Parul University, India)
Issue 3
Article 1
Intelligent Consensus Predictions of Biodegradation Half-Life of Petroleum Hydrocarbons (PHCs) (pages 1-24)
Sulekha Ghosh (Jadavpur University, India), Probir Kumar Ojha (Jadavpur University, India)
Article 2
Biological Activity, Physical Properties, and Toxicity: A Number Counting and Reactivity-Based Analysis (pages 25-34)
Ranita Pal (Advanced Technology Development Centre, Indian Institute of Technology Kharagpur, India), Pratim Kumar Chattaraj (Department of Chemistry, Indian Institute of Technology Kharagpur, India & Department of Chemistry, Indian Institute of Technology Bombay, Mumbai, India)
Article 3
Preliminary Screening of COVID-19 Infection Employing Machine Learning Techniques From Simple Blood Profile (pages 35-47)
Anirudh Reddy Cingireddy (Jackson State University, USA), Robin Ghosh (Jackson State University, USA), Supratik Kar (Jackson State University, USA), Venkata Melapu (Jackson State University, USA), Sravanthi Joginipeli (Jackson State University, USA), Jerzy Leszczynski (Jackson State University, USA)
Article 4
In-Silico Analysis to Identify Potential Inhibitors Against the Protein NSP12 of SARS-CoV-2 (pages 48-60)
Hima Vyshnavi (Accubits Invent Pvt. Ltd., India), Gayathri S. S. (Accubits Invent Pvt. Ltd., India), Shahanas Naisam (Accubits Invent Pvt. Ltd., India), Suvanish Kumar (Accubits Invent Pvt. Ltd., India), Nidhin Sreekumar (Accubits Invent Pvt. Ltd., India)
Article 5
Virtual Screening of Phyto Chemicals Against SARS-CoV-2 Targets: Spike, RdRp, and Proteases (pages 61-76)
Shahanas Naisam (Accubits Invent Pvt. Ltd., India), Vidhya V. S. (Accubits Invent Pvt. Ltd., India), Suvanish Kumar (Accubits Invent Pvt. Ltd., India), Nidhin Sreekumar (Accubits Invent Pvt. Ltd., India)
Issue 4
Thematic Issue on In Silico Modeling for Exploring COVID-19 Therapeutics
Guest Editorial Preface
Kunal Roy (Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India)
Article 1
Perspectives for Potential Therapies for SARS-CoV-2: Review of the Present Literature (pages 1-24)
Preeti Suman Saxena (Banaras Hindu University, India), Kirti Singh (Banaras Hindu University, India), Poonam Jangir (Banaras Hindu University, India), Manish Nath Tripathi (Banaras Hindu University, India), Vimal Singh (Banaras Hindu University, India), Umakant Yadav (Indian Institute of Technology, Kanpur, India), Anchal Srivastava (Banaras Hindu University, India)
Article 2
In-Silico Analysis to Identify Potent Quinoline Analogues Against Multi-Targets of SARS-CoV-2 (pages 25-37)
Shahanas Naisam (Accubits Invent Pvt. Ltd., India), Viji V.S. (Accubits Invent Pvt. Ltd., India), Suvanish Kumar (Accubits Invent Pvt. Ltd., India), Nidhin Sreekumar (Accubits Invent Pvt. Ltd., India)
Article 3
Homology Modeling and Evaluation of Sars-Cov-2 Spike Protein Mutant: D614G (pages 38-55)
Hima Vyshnavi (Accubits Invent Pvt. Ltd., India), Aswin Mohan (Accubits Invent Pvt. Ltd., India), Shahanas Naisam (Accubits Invent Pvt. Ltd., India), Suvanish Kumar (Accubits Invent Pvt. Ltd., India), Nidhin Sreekumar (Accubits Invent Pvt. Ltd., India)
Article 4
Identification of Potential Scaffolds From the Shrub Justicia Adhatoda Against SARS-CoV-2 Main Protease Target (pages 56-76)
Debanjan Sen (BCDA College of Pharmacy and Technology, India), Samhita Bhaumik (Women's College, India), Gourav Roy (Maharaja Bir Bikram College, India), Ravikumar Muttineni (Immunocure Discovery Solution Pvt. Ltd., India), Rasbihari Hembram (College of Medicine and JNM Hospital, India), Sudhan Debnath (Netaji Subhas Mahavidalaya, India)
Article 5
Docking, Binding Free Energy Estimation, and MD Simulation of Newly Designed CQ and HCQ Analogues Against the Spike-ACE2 Complex of SARS-CoV-2 (pages 77-89)
Anjoomaara H. Patel (Pioneer Pharmacy Degree College, India), Riya B. Patel (Pioneer Pharmacy Degree College, India), MahammadHussain J. Memon (Pioneer Pharmacy Degree College, India), Samiya S. Patel (Pioneer Pharmacy Degree College, India), Sharav A. Desai (Pioneer Pharmacy Degree College, India), Dhananjay B. Meshram (Pioneer Pharmacy Degree College, India)
Volume 5 (2020)
Issue 1
Special Issue on QSPR/QSAR in Materials and Toxicological Sciences
Guest Editorial Preface
Supratik Kar (Interdisciplinary Center for Nanotoxicity, Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, Jackson, USA), Jerzy Leszczynski (Interdisciplinary Center for Nanotoxicity, Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, Jackson, USA)
Article 1
QSPR Models for Predicting of the Melting Points and Refractive Indices for Inorganic Substances: Components of the Optical Film-Forming Materials (pages 1-21)
Victor E. Kuz'min (A.V. Bogatsky Physical-Chemical Institute NAS of Ukraine, Odessa, Ukraine), Liudmila N. Ognichenko (A.V. Bogatsky Physical-Chemical Institute NAS of Ukraine, Odessa, Ukraine), Viktor F. Zinchenko (A.V. Bogatsky Physical-Chemical Institute NAS of Ukraine, Odessa, Ukraine), Anatoly G. Artemenko (A.V. Bogatsky Physical-Chemical Institute NAS of Ukraine, Odessa, Ukraine), Angela O. Shyrykalova (Odessa National Medical University, Odessa, Ukraine), Anna V. Kozhukhar (Odessa National Medical University, Odessa, Ukraine)
Article 2
QSAR-Models, Validation, and IIC-Paradox for Drug Toxicity (pages 22-43)
Alla P. Toropova (Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milan, Italy), Andrey A. Toropov (Istituto di Ricerche farmacologiche Mario Negri IRCCS, Milan, Italy), Emilio Benfenati (Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milan, Italy)
Article 3
Risk Assessment of Cosmetic Preservatives Using QSAR: QSAR of Cosmetic Preservatives (pages 44-62)
Monika Bhardwaj (KIET School of Pharmacy, KIET Group of Institutions, Ghaziabad, India), Neeraj Masand (Department of Pharmacy, Lala Lajpat Rai Memorial Medical College, Meerut, India), Jagannath Sahoo (KIET School of Pharmacy, KIET Group of Institutions, Ghaziabad, India), Vaishali M. Patil (Department of Pharmaceutical Chemistry, KIET School of Pharmacy, KIET Group of Institutions, Ghaziabad, India)
Article 4
A Quantitative Structure-Activity Relationship Study on the Antimalarial Activities of 4-Aminoquinoline, Febrifugine and Artemisinin Compounds (pages 63-79)
Yu Heng Ou (Department of Soil and Environmental Sciences, National Chung Hsing University, Taichung, Taiwan), Chia Ming Chang (Department of Soil and Environmental Sciences, National Chung Hsing University, Taichung, Taiwan)
Article 5
QSAR/QSPR in Polymers: Recent Developments in Property Modeling (pages 80-88)
Bakhtiyor Rasulev (North Dakota State University, Fargo, USA), Gerardo Casanola-Martin (North Dakota State University, Fargo, USA)
Issue 2
Comments on the IJQSPR Perspectives
Guest Editorial Preface
Jorge Galvez (Molecular Topology and Drug Design Research Unit, Department of Physical Chemistry, University of Valencia, Valencia, Spain)
Article 1
Chemometric Modeling of the Ecotoxicity of Industrial Chemicals to an Avian Species Anas Platyrhynchos (pages 1-16)
Shinjita Ghosh (School of Public Health, Jackson State University, Jackson, USA), Supratik Kar (Interdisciplinary Center for Nanotoxicity, Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, Jackson, USA), Jerzy Leszczynski (Interdisciplinary Center for Nanotoxicity, Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, Jackson, USA)
Article 2
Ecotoxicological Modeling of Organic Chemicals for Their Acute Toxicity in Algae Using Classification and Toxicophore-Based Approaches (pages 17-72)
Kabiruddin Khan (Jadavpur University, India), Probir Kumar Ojha (Jadavpur University, India)
Article 3
QSTR Analysis of Acute Rat Oral Toxicity of Amide Pesticides (pages 73-99)
Purusottam Banjare (Institute of Pharmaceutical Sciences, Guru Ghasidas Vishwavidyalaya, Bilaspur, India), Jagadish Singh (Institute of Pharmaceutical Sciences, Guru Ghasidas Vishwavidyalaya, Bilaspur, India), Partha Pratim Roy (Institute of Pharmaceutical Sciences, Guru Ghasidas Vishwavidyalaya, Bilaspur, India)
Article 4
In Silico Studies of Potentially Active 2-Amino-Thiophenic Derivatives Against HIV-1 (pages 100-119)
Alex France Messias Monteiro (Universidade Federal da Paraíba, Brazil), Marcus Tullius Scotti (Universidade Federal da Paraíba, Brazil), Luciana Scotti (Universidade Federal da Paraíba, Brazil)
Issue 3
Article 1
Rodent LD50 Tests: Can We Make Reparation? (pages 1-5)
John C. Dearden (School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool, UK)
Article 2
Chemometric Modeling of Structurally Diverse Carbamates for the Inhibition of Acetylcholinesterase (AChE) Enzyme in Alzheimer's Disease (pages 6-60)
Vinay Kumar (Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India), Achintya Saha (Department of Chemical Technology, University of Calcutta, Kolkata, India)
Article 3
Principles of QSAR Modeling: Comments and Suggestions From Personal Experience (pages 61-97)
Paola Gramatica (University of Insubria, Varese, Italy)
Article 4
Article 5
Structure-Hepatoprotective Activity Relationship Study of Iridoids: A QSAR Analysis (pages 108-118)
Durbek Usmanov (Institute of the Chemistry of Plant Substances AS RUz, Tashkent, Uzbekistan), Bakhtiyor Rasulev (North Dakota State University, Fargo, USA), Vladimir Syrov (Institute of the Chemistry of Plant Substances AS RUz, Tashkent, Uzbekistan), Ugiloy Yusupova (Institute of the Chemistry of Plant Substances AS RUz, Tashkent, Uzbekistan), Nurmurod Ramazonov (Institute of the Chemistry of Plant Substances AS RUz, Tashkent, Uzbekistan)
Issue 4
Article 1
GA-SMLR-Based QSAR Modeling and Molecular Docking Studies of Bisamidine Derivatives as NMT Inhibitors (pages 1-31)
Sapna Jain Dabade (School of Chemical Sciences, Devi Ahilya Vishwavidyalaya, Indore, India & Department of Applied Science, SAGE University, Indore, India), Dheeraj Mandloi (Institute of Engineering and Technology, Devi Ahilya Vishwavidyalaya, Indore, India), Amritlal V. Bajaj (School of Chemical Sciences, Devi Ahilya Vishwavidyalaya, Indore, India), Naveen Dhingra (Institute of Biological Sciences, SAGE University, Indore, India)
Article 2
2D- and 3D-QSAR and Molecular Docking of 2-Hydroxyisoquinoline-1,3-Diones as Inhibitors of HIV Reverse Transcriptase (pages 32-52)
Ilham Aanouz (Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes, Morocco), Khalil El Khatabi (Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes, Morocco), Assia BelHassan (Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes, Morocco), Tahar Lakhlifi (Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes, Morocco), Mostafa Elidrissi (Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes, Morocco), Mohammed Bouachrine (Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes, Morocco & EST Khenifra, Sultan Moulay Sliman University, Benimellal, Morocco)
Article 3
Repurposing of Potent Mtase Inhibitors Against ZIKV Utilizing Structure-Based Molecular Docking (pages 53-68)
Sisir Nandi (Global Institute of Pharmaceutical Education and Research, India), Aaliya Naaz (Global Institute of Pharmaceutical Education and Research, India), Mridula Saxena (Amity University, Noida, India)
Article 4
QSAR Analysis for the Inhibition of the Mutagenic Activity by Anthocyanin Derivatives (pages 69-82)
Nicolas Alejandro Szewczuk (Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Argentina), Pablo Román Duchowicz (Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Argentina), Alicia Beatriz Pomilio (Universidad de Buenos Aires, Argentina)
Article 5
Development of Generalized QSAR Models for Predicting Cytotoxicity and Genotoxicity of Metal Oxides Nanoparticles (pages 83-100)
Pravin Ambure (ProtoQSAR SL, Spain), Arantxa Ballesteros (ITENE, Spain), Francisco Huertas (ITENE, Spain), Pau Camilleri (ITENE, Spain), Stephen J. Barigye (ProtoQSAR SL, Spain), Rafael Gozalbes (ProtoQSAR SL, Spain)
Volume 4 (2019)
Issue 1
Special Issue on QSPR in Nanotechnology
Guest Editorial Preface
Agnieszka Gajewicz (Laboratory of Environmental Chemometrics, University of Gdansk, Gdansk, Poland), Tomasz Puzyn (Laboratory of Environmental Chemometrics, University of Gdansk, Gdansk, Poland)
Article 1
Mining a Nanoparticle Dataset, Compiled Within the MODENA-COST Action (pages 1-17)
Sabine Van Miert (Thomas More University of Applied Sciences, Geel, Belgium), Jan Creylman (Thomas More University of Applied Sciences, Geel, Belgium), Geert R. Verheyen (Thomas More University of Applied Sciences, Geel, Belgium)
Article 2
Predicting Thermal Conductivity Enhancement of Al2O3/Water and CuO/Water Nanofluids Using Quantitative Structure-Property Relationship Approach (pages 18-27)
Natalia Sizochenko (Jackson State University, Jackson, USA), Supratik Kar (Jackson State University, Jackson, USA), Michael Syzochenko (Jackson State University, Jackson, USA), Jerzy Leszczynski (Jackson State University, Jackson, USA)
Article 3
Combining Features of Metal Oxide Nanoparticles: Nano-QSAR for Cytotoxicity (pages 28-40)
Victor E Kuz'min (A.V. Bogatsky Physical-Chemical Institute NAS of Ukraine, Odessa, Ukraine), Liudmila N Ognichenko (A.V. Bogatsky Physical-Chemical Institute NAS of Ukraine, Odessa, Ukraine), Natalia Sizochenko (Jackson State University, Jackson, USA), Valery A. Chapkin (Odessa National Polytechnic University, Odessa, Ukraine), Sergii I. Stelmakh (Odessa I.I. Mechnikov National University, Odessa, Ukraine), Angela O. Shyrykalova (Odessa National Medical University, Odessa, Ukraine), Jerzy Leszczynski (Jackson State University, Jackson, USA)
Article 4
Fraction Lipophilicity Index (FLI): A Metric for Assessing Oral Drug-Likeness of Ionizable Chemical Entities (pages 41-66)
Anna Tsantili-Kakoulidou (National and Kapodistrian University of Athens, Athens, Greece), Maria Chatzopoulou (Aristotle University of Thessaloniki, Thessaloniki, Greece), Vassilis J. Demopoulos (Aristotle University of Thessaloniki, Thessaloniki, Greece)
Article 5
Checking the Efficacy of Two Basic Descriptors With a Set of Properties of Alkanes (pages 67-87)
Emili Besalú (University of Girona, Girona, Spain), Riccardo Zanni (University of Valencia, Valencia, Spain), Lionello Pogliani (University of Valencia, Valencia, Spain), Jesus Vicente de Julian-Ortiz (University of Valencia, Valencia, Spain)
Issue 2
Article 1
Prediction of Human Lethality of Psychoactive Drugs From Rodent LD50 Values (pages 1-27)
John C. Dearden (Liverpool John Moores University, UK)
Article 2
Estimating the Adsorption Efficiency of Sugar-Based Surfactants From QSPR Models (pages 28-51)
Théophile Gaudin (INERIS / Université de Technologie de Compiègne, Compiègne, France), Patricia Rotureau (INERIS, Verneuil-en-Halatte, France), Isabelle Pezron (Université de Technologie de Compiègne, Compiègne, France), Guillaume Fayet (INERIS, Verneuil-en-Halatte, France)
Article 3
Identification of Selective Receptor Modulators Using Pharmacoinformatics Approaches for Therapeutic Application in Estrogen Therapy (pages 52-81)
Md Ataul Islam (Department of Chemical Pathology, University of Pretoria and National Health Laboratory Service Tshwane Academic Division, Pretoria, South Africa & School of Health Sciences, University of Kwazulu-Natal, Westville Campus, Durban, South Africa & Division of Pharmacy and Optometry, School of Health Sciences, Faculty of Biology, Medicine and Health, University of Manchester, Manchester Academic Health Science Centre, Manchester, UK), Shovonlal Bhowmick (Department of Chemical Technology, University of Calcutta, Kolkata, India), Achintya Saha (Department of Chemical Technology, University of Calcutta, Kolkata, India)
Article 4
QSAR and Anticancer Drug Design on Benzothienopyrimidinones as Promising Pim Kinase Inhibitors Utilizing Structural Descriptors (pages 82-99)
Mohd Salman (Global Institute of Pharmaceutical Education and Research, Uttarakhand, India), Sarfaraz Ahmed (Global Institute of Pharmaceutical Education and Research, Uttarakhand, India), Sisir Nandi (Global Institute of Pharmaceutical Education and Research, Uttarakhand, India)
Article 5
A QSAR Study on the Persistence of Fungicides in the Environment (pages 100-116)
Len Chang (Department of Soil and Environmental Sciences, National Chung Hsing University, Taichung, Taiwan), Chia Ming Chang (Department of Soil and Environmental Sciences, National Chung Hsing University, Taichung, Taiwan)
Issue 3
Article 1
Significance of Molecular Surfaces and Different Visualization Tools in Drug Designing: A Review (pages 1-19)
Om Silakari (Department of Pharmaceutical Sciences and Drug Research, Punjabi University, Patiala, India), Himanshu Verma (Department of Pharmaceutical Sciences and Drug Research, Punjabi University, Patiala, India), Shalki Choudhary (Department of Pharmaceutical Sciences and Drug Research, Punjabi University, Patiala, India)
Article 2
QSAR Modeling of CCK2 Receptor Antagonists Utilizing Computed Structural Indices: A Case Study (pages 20-33)
Sisir Nandi (Department of Pharmaceutical Chemistry, Global Institute of Pharmaceutical Education and Research, Affiliated to Uttarakhand Technical University, Kashipur, India), Mridula Saxena (Department of Chemistry, Amity University, Lucknow, India), Anil Kumar Saxena (Division of Medicinal and Process Chemistry, CSIR-Central Drug Research Institute, Lucknow, India)
Article 3
Exploring Cinnamic Acid Multitarget Hybrids in Terms of 2D-QSAR (pages 34-98)
Dimitra Hadjipavlou-Litina (Aristotle University of Thessaloniki, Thessaloniki, Greece), Aikaterini Peperidou (Aristotle University of Thessaloniki, Thessaloniki, Greece)
Article 4
A New Model of Atomic Nucleophilicity Index and Its Application in the Field of QSAR (pages 99-117)
Hiteshi Tandon (Manipal University Jaipur, Jaipur, India), Tanmoy Chakraborty (Department of Chemistry, Manipal University Jaipur, Jaipur, India), Vandana Suhag (Manipal University Jaipur, Jaipur, India)
Article 5
Eigen Value ANalySis (EVANS) ‒ A Tool to Address Pharmacodynamic, Pharmacokinetic and Toxicity Issues: Proof of Concept Study on Pharmacodynamic Datasets (pages 118-136)
Blessy Joseph (Bombay College of Pharmacy, Mumbai, India), Anish Narasimhan Gomatam (Bombay College of Pharmacy, Mumbai, India), Mushtaque A. S. Shaikh (Bombay College of Pharmacy, Mumbai, India), Vijay Khedkar (Bombay College of Pharmacy, Mumbai, India), Elvis A. F. Martis (Bombay College of Pharmacy, Mumbai, India), Evans Clifton Coutinho (Bombay College of Pharmacy, Mumbai, India)
Issue 4
Special Issue on Application of Machine Learning theories in QSAR/QSPR
Guest Editorial Preface
Giuseppina Gini (DEIB, Politecnico di Milano, Milan, Italy)
Article 1
Classification of Staphylococcus Aureus FabI Inhibitors by Machine Learning Techniques (pages 1-14)
Vinicius Gonçalves Maltarollo (Faculty of Pharmacy, Federal University of Minas Gerais, Belo Horizonte, Brazil)
Article 2
QSPR Modeling For Critical Temperatures Of Organic Compounds Using Hybrid Optimal Descriptors (pages 15-26)
Khalid Bouhedjar (1-Laboratoire de Synthèse et Biocatalyse Organique, Université Badji Mokhtar, Annaba, Algeria & Centre de Recherche en Biotechnologie Constantine, Constantine, Algeria), Abdelmalek Khorief Nacereddine (Laboratoire de Synthèse et Biocatalyse Organique, Université Badji Mokhtar Annaba, Annaba, Algeria & Department of Physics and Chemistry, Higher Normal School of Technological Education-Skikda, Skikda, Algeria), Hamida Ghorab (University of Constantine 1, Constantine,Algeria), Abdelhafid Djerourou (Laboratoire de Synthèse et Biocatalyse Organique, Université Badji Mokhtar Annaba, Annaba, Algeria)
Article 3
Artificial Neural Network (ANN) Modeling of Odor Threshold Property of Diverse Chemical Constituents of Black Tea and Coffee (pages 27-49)
Jillella Gopala Krishna (NIPER Kolkata, Kolkata, India), Probir Kumar Ojha (Jadavpur University, Kolkata, India)
Article 4
Development of Predictive Linear and Non-linear QSTR Models for Aliivibrio Fischeri Toxicity of Deep Eutectic Solvents (pages 50-69)
Amit Kumar Halder (University of Porto, Porto, Portugal), M. Natália D. S. Cordeiro (LAQV-Requimte, University of Porto, Porto, Portugal)
Article 5
Fitness Functions for Forward Selection: Application in Seven Data Sets (pages 70-87)
Zhibin Liang (Wuhan University, Wuhan, China), Liguang Lou (Chinese Academy of Sciences, Beijing, China), Junjun Liu (Wuhan University, Wuhan, China)
Volume 3 (2018)
Issue 1
Special Issue on Predictive Capabilities of QSAR and QSPR Models
Guest Editorial Preface
Emili Besalú (University of Girona, Girona, Spain)
Article 1
Applications of Chemoinformatics in Predictive Toxicology for Regulatory Purposes, Especially in the Context of the EU REACH Legislation (pages 1-24)
Rafael Gozalbes (ProtoQSAR SL, València, Spain), Jesús Vicente de Julián-Ortiz (Department of Physical Chemistry, Faculty of Chemistry, University of Valencia, Spain)
Article 2
Exploring QSAR of Some Antitubercular Agents: Application of Multiple Validation Strategies (pages 25-42)
Partha Pratim Roy (Institute of Pharmaceutical Sciences, Guru Ghasidas Central University, Bilaspur, India), Jagadish Singh (Institute of Pharmaceutical Sciences, Guru Ghasidas Central University, Bilaspur, India), Supratim Ray (Department of Pharmaceutical Sciences, Assam University, Silchar, India)
Article 3
QSAR and Structure-Based Docking Studies of Aryl Pyrido[2,3-d]pyrimidin-7(8H)-ones: An Attempt to Anticancer Drug Design (pages 43-73)
Jyoti Durgapal (Division of Pharmaceutical Chemistry, Global Institute of Pharmaceutical Education and Research, Uttarakhand Technical University, Kashipur, India), Neha Bisht (Division of Pharmaceutical Chemistry, Global Institute of Pharmaceutical Education and Research, Uttarakhand Technical University, Kashipur, India), Muneer Alam (Division of Pharmaceutical Chemistry, Global Institute of Pharmaceutical Education and Research, Uttarakhand Technical University, Kashipur, India), Dipiksha Sharma (Division of Pharmaceutical Chemistry, Global Institute of Pharmaceutical Education and Research, Uttarakhand Technical University, Kashipur, India), Mohd Salman (Division of Pharmaceutical Chemistry, Global Institute of Pharmaceutical Education and Research, Uttarakhand Technical University, Kashipur, India), Sisir Nandi (Division of Pharmaceutical Chemistry, Global Institute of Pharmaceutical Education and Research, Uttarakhand Technical University, Kashipur, India)
Article 4
QSPR Prediction of Retention Times of Methylxanthines and Cotinine by Bioplastic Evolution (pages 74-87)
Francisco Torrens (Institute for Molecular Science, Universitat de València, València, Spain), Gloria Castellano (Universidad Católica de Valencia, València, Spain)
Article 5
(Q)SPR Models for Prediction of Hydrophobicity of Isatins (pages 88-99)
A.K. Madan (Pt. B.D. Sharma University of Health Sciences, Rohtak, India), Rohit Dutt (School of Medical of Allied Sciences, G D Goenka University, Gurgaon, India)
Article 6
Multilayer Perceptron Model for Predicting Acute Toxicity of Fungicides on Rats (pages 100-118)
Mabrouk Hamadache (Faculté des sciences et de la technologie, Département du génie des procédés et environnement, Laboratoire des Biomatériaux et Phénomènes de Transport (LBMPT), Université de Médéa, Médéa, Algeria), Abdeltif Amrane (Ecole Nationale Supérieure de Chimie de Rennes, Université de Rennes 1, Rennes, France), Salah Hanini (Faculté des sciences et de la technologie, Département du génie des procédés et environnement, Laboratoire des Biomatériaux et Phénomènes de Transport (LBMPT), Université de Médéa, Médéa, Algeria), Othmane Benkortbi (Faculté des sciences et de la technologie, Département du génie des procédés et environnement, Laboratoire des Biomatériaux et Phénomènes de Transport (LBMPT), Université de Médéa, Médéa, Algeria)
Article 7
Study of Pyrimidine-4-carboxamide Derivatives as HIV-1 Integrase Inhibitors Using QSAR and DFT Calculations (pages 119-133)
B. Elidrissi (MCNS Laboratory, Faculty of Science, University Moulay Ismail, Meknes, Morocco), A. Ousaa (MCNS Laboratory, Faculty of Science, University Moulay Ismail, Meknes, Morocco), M. Ghamali (MCNS Laboratory, Faculty of Science, University Moulay Ismail, Meknes, Morocco), S. Chtita (MCNS Laboratory, Faculty of Science, University Moulay Ismail, Meknes, Morocco), M. A. Ajana (MCNS Laboratory, Faculty of Science, University Moulay Ismail, Meknes, Morocco), M. Bouachrine (High School of Technology, University Moulay Ismail, Meknes, Morocco), T. Lakhlifi (MCNS Laboratory, Faculty of Science, University Moulay Ismail, Meknes, Morocco)
Article 8
Strategies of Virtual Screening in Medicinal Chemistry (pages 134-160)
Giovanna Ilaria Passeri (Molecular Discovery Ltd., Pinner, Middlesex, London, United Kingdom), Daniela Trisciuzzi (Dipartimento di Farmacia-Scienze del Farmaco, Università degli Studi di Bari “Aldo Moro”, Bari, Italy), Domenico Alberga (Dipartimento di Farmacia-Scienze del Farmaco, Università degli Studi di Bari “Aldo Moro”, Bari, Italy), Lydia Siragusa (Molecular Discovery Ltd., Pinner, Middlesex, London, United Kingdom), Francesco Leonetti (Dipartimento di Farmacia-Scienze del Farmaco, Università degli Studi di Bari “Aldo Moro”, Bari, Italy), Giuseppe F. Mangiatordi (Dipartimento di Farmacia-Scienze del Farmaco, Università degli Studi di Bari “Aldo Moro”, Bari, Italy), Orazio Nicolotti (University of Bari, Bari, Italy)
EDITOR'S NOTE: OBITUARY FOR TOSHIO FUJITA (1929 – 2017)
Appendix
Kunal Roy (Drug Theoretics and Cheminformatics Laboratory, Jadavpur University, Kolkata, India)
Issue 2
Special Issue on Applications of QSPR/QSAR in Toxicology, Ecology, and Drug Discovery: Problems and Solutions
Guest Editorial Preface
Alla P. Toropova (Mario Negri Institute for Pharmacological Research, Milan, Italy), Andrey A. Toropov (Mario Negri Institute for Pharmacological Research, Italy)
Article 1
First Report on the Validated Classification-Based Chemometric Modeling of Human Rhinovirus 3C Protease (HRV 3Cpro) Inhibitors (pages 1-20)
Sk. Abdul Amin (Jadavpur University, Kolkata, India), Nilanjan Adhikari (Jadavpur University, Kolkata, India), Shovanlal Gayen (Dr. Harisingh Gour University, Sagar, India), Tarun Jha (Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India)
Article 2
A Quantitative Structure-Property Relationship Study of the Adsorption of Amino Acids on Kaolinite Surfaces (pages 21-35)
Yu Heng Ou (Department of Soil and Environmental Sciences, National Chung Hsing University, Taichung, Taiwan), Len Chang (Department of Soil and Environmental Sciences, National Chung Hsing University, Taichung, Taiwan), Chia Ming Chang (Department of Soil and Environmental Sciences, National Chung Hsing University, Taichung, Taiwan)
Article 3
Optimal Descriptor Based QSPR Models for Catalytic Activity of Propylene Polymerization (pages 36-48)
Sanija Begum (Department of Chemistry, Siksha ‘O'Anusandhan Deemed University, Bhubaneswar, India), P. Ganga Raju Achary (Department of Chemistry, Siksha ‘O'Anusandhan Deemed University, Bhubaneswar, India)
Article 4
Quantitative Prediction of Rat Hepatotoxicity by Molecular Structure (pages 49-60)
Ester Papa (University of Insubria, Varese, Italy), Alessandro Sangion (University of Insubria, Varese, Italy), Olivier Taboureau (Inserm UMR-S 973, Paris Diderot University, Paris, France), Paola Gramatica (University of Insubria, Varese, Italy)
Article 5
QSAR Modeling Using Quantum Chemical Descriptors of Benzimidazole Analogues With Antiparasitic Properties (pages 61-79)
Christiaan Jardinez (Universidad Nacional Autónoma de México, Mexico City, Mexico), José L Medina-Franco (Universidad Nacional Autónoma de México, Mexico City, Mexico)
Article 6
Computational and Metabolic Studies on a Set of N-Myristoyltransferase Inhibitors Against Trypanosoma Brucei (pages 80-94)
Luciana Scotti (Federal University of Paraíba, João Pessoa, Brazil), Hamilton Ishiki (University of Oeste Paulista, Presidente Prudente, Brazil), Francisco Jaime Bezerra Mendonça Junior (Biological Science Department, Laboratory of Synthesis and Drug Delivery, State University of Paraiba, João Pessoa, Brazil), Frederico Fávaro Ribeiro (Federal University of Pernambuco, Recife, Brazil), Nagendra Sastry Yarla (Institute of Science, GITAM University, Visakhapatnam, India), Marcelo Sobral da Silva (Federal University of Paraíba, João Pessoa, Brazil), José Maria Barbosa Filho (Federal University of Paraíba, João Pessoa, Brazil), Marcus Tullius Scotti (Federal University of Paraíba, João Pessoa, Brazil)
Article 7
QSAR and QAAR Studies on Mixtures of 3-(Benzylidene)Indolin-2-One Isomers as Leads to Develop PET Radiotracers for Detection of Parkinson's Disease (pages 95-114)
Sagar S. Bhayye (University of Calcutta, Kolkata, India), Achintya Saha (Department of Chemical Technology, University of Calcutta, Kolkata, India)
Volume 2 (2017)
Issue 1
Special Issue on QSPR Applications in Food and Agricultural Sciences, Part 1
Guest Editorial Preface
Matheus Puggina de Freitas (Department of Chemistry, Federal University of Lavras, Lavras, Brazil)
Article 1
The Application of Classical QSAR to Agrochemical Research (pages 1-18)
Toshio Fujita (Kyoto University, Kyoto, Japan)
Article 2
Predictive Quantitative Structure Toxicity Relationship Study on Avian Toxicity of Some Diverse Agrochemical Pesticides by Monte Carlo Method: QSTR on Pesticides (pages 19-34)
Amit Kumar Halder (Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India), Achintya Saha (Department of Chemical Technology, University of Calcutta, Kolkata, India), Tarun Jha (Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India)
Article 3
QSPR Modeling is Able to Predict Retention Times of Fatty Acids Using Simple Molecular Descriptors (pages 35-43)
Mariene H. Duarte (Federal University of Lavras, Lavras, Brazil), Matheus P. Freitas (Department of Chemistry, Federal University of Lavras, Lavras, Brazil), Cleiton Nunes (Department of Food Science, Federal University of Lavras, Lavras, Brazil)
Article 4
2D and 3D QSAR Studies on a Series of Antichagasic Fenarimol Derivatives (pages 44-63)
Anacleto S. de Souza (Instituto de Física de São Carlos, Universidade de São Paulo, São Carlos, Brazil), Leonardo G. Ferreira (Instituto de Física de São Carlos, Universidade de São Paulo, São Carlos, Brazil), Adriano D. Andricopulo (Instituto de Física de São Carlos, Universidade de São Paulo, São Carlos, Brazil)
Article 5
Structural Requirement of PPARα Agonist Through QSARs and Molecular Simulation Analyses (pages 64-79)
Ashis Nandy (Department of Chemical Technology, University of Calcutta, Kolkata, India), Achintya Saha (Department of Chemical Technology, University of Calcutta, Kolkata, India)
Article 6
In Silico Strategy for Diagnosis of Chronic Kidney Disease (pages 80-94)
Nikita Basant (ETRC, Lucknow, India), Shikha Gupta (CSIR-IITR, Lucknow, India)
Article 7
Modeling of Radiometal Complexation Formation with Bifunctional Coupling Agents Using Ligand-Metal Interaction Profile (pages 95-105)
Maryam Salahinejad (Nuclear Science and Technology Research Institute, Tehran, Iran), Ehsan Zolfonoun (NFCRS, Nuclear Science and Technology Research Institute, Tehran, Iran)
Article 8
Multilayered Variable Selection in QSPR: A Case Study of Modeling Melting Point of Bromide Ionic Liquids (pages 106-124)
Souvik Das (Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India), Probir K Ojha (Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata India, India), Kunal Roy (Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata India, India)
Solved and Unsolved Problems of Structural Chemistry
Book Review
Kunal Roy (Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India)
Issue 2
Special Issue on QSPR Applications in Food and Agricultural Sciences, Part 2
Guest Editorial Preface
Matheus Puggina de Freitas (Department of Chemistry, Federal University of Lavras, Lavras, Brazil)
Article 1
QSPR Models of β-dihydroagarofuran Derivatives: Exploring Lead Compounds for Pesticides (pages 1-15)
Elaine Fontes Ferreira da Cunha (Laboratory of Computational Chemistry, Department of Chemistry, Federal University of Lavras, Lavras, Brazil), Daniela Rodrigues Silva (Federal University of Lavras, Lavras, Brazil), Letícia Santos-Garcia (Federal University of Lavras, Lavras, Brazil), Letícia Cristina Assis (Federal University of Lavras, Lavras, Brazil), Tamiris Maria de Assis (Federal University of Lavras, Lavras, Brazil), Giovanna Cardoso Gajo (Federal University of Lavras, Lavras, Brazil), Teodorico Castro Ramalho (Federal University of Lavras, Lavras, Brazil)
Article 2
Multi-Objective Modeling of Herbicidal Activity from an Environmentally Friendly Perspective (pages 16-26)
Joyce K Daré (Department of Chemistry, Federal University of Lavras, Lavras, Brazil), Stephen J Barigye (Universidad de Las Américas (UDLA) - Quito, Ecuador), Matheus P. Freitas (Department of Chemistry, Federal University of Lavras, Lavras, Brazil)
Article 3
Predicting Degradation Half-life of Organophosphorus Pesticides in Soil Using Three-Dimensional Molecular Interaction Fields (pages 27-35)
Maryam Salahinejad (Nuclear Science and Technology Research Institute, Tehran, Iran), Ehsan Zolfonoun (NFCRS, Nuclear Science and Technology Research Institute, Tehran, Iran), Jahan B. Ghasemi (Chemistry Faculty, University of Tehran, Tehran, Iran)
Article 4
The History and Development of Quantitative Structure-Activity Relationships (QSARs): Addendum (pages 36-46)
John C. Dearden (School of Pharmacy & Biomolecular Sciences, Liverpool John Moores University, Liverpool, UK)
Article 5
Identification of Pharmacophore for Wild and T877A Mutant Androgen Receptor Antagonist: Challenges in Designing 3D-QSAR For Mutant Protein (pages 47-61)
Divakar Selvaraj (Department of Pharmacology, PSG College of Pharmacy, Coimbatore, India), Sivaram Hariharan (Department of Chemistry, PSG College of Pharmacy, Coimbatore, India), Ramanathan Muthiah (Department of Pharmacology, PSG College of Pharmacy, Coimbatore, India)
Article 6
Path Pendeccentric Connectivity Indices: Detour Matrix Based Molecular Descriptors for QSAR/QSPR Studies, Part 1: Development and Evaluation (pages 62-74)
Naveen Khatri (Faculty of Pharmaceutical Sciences, Pt. B. D. Sharma University of Health Sciences, Rohtak, India), Harish Jangra (Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research, Mohali, India), A. K. Madan (Faculty of Pharmaceutical Sciences, Pt. B. D. Sharma University of Health Sciences, Rohtak, India)
Article 7
Path Pendeccentric Connectivity Indices: Detour Matrix Based Molecular Descriptors for QSAR/QSPR Studies, Part 2: Development of Models for TTK Inhibitory Activity of Acetamide/Carboxamide Analogs (pages 75-89)
Naveen Khatri (Faculty of Pharmaceutical Sciences, Pt. B. D. Sharma University of Health Sciences, Rohtak, India), A. K. Madan (Faculty of Pharmaceutical Sciences, Pt. B. D. Sharma University of Health Sciences, Rohtak, India)
Article 8
Quantitative Structure–Activity Relationship Studies of Anticancer Activity for Isatin (1H-indole-2,3-dione) Derivatives Based on Density Functional Theory (pages 90-115)
Samir Chtita (MCNS Laboratory, Faculty of Science, University Moulay Ismail, Meknes, Morocco), Mounir Ghamali (MCNS Laboratory, Faculty of Science, University Moulay Ismail, Meknes, Morocco), Majdouline Larif (Separation Process Laboratory, Faculty of Science, University Ibn Tofail, Kenitra, Morocco), Rachid Hmamouchi (MCNS Laboratory, Faculty of Science, University Moulay Ismail, Meknes, Morocco), Mohammed Bouachrine (High School of Technology, University Moulay Ismail, Meknes, Morocco), Tahar Lakhlifi (MCNS Laboratory, Faculty of Science, University Moulay Ismail, Meknes, Morocco)
Volume 1 (2016)
Issue 1
Inaugural Issue: Part 1
Editorial Preface
Kunal Roy (Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India)
Article 1
The History and Development of Quantitative Structure-Activity Relationships (QSARs) (pages 1-44)
John C. Dearden (School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool, UK)
Article 2
Applicability Domain for QSAR Models: Where Theory Meets Reality (pages 45-63)
Domenico Gadaleta (University of Bari, Bari, Italy), Giuseppe Felice Mangiatordi (University of Bari, Bari, Italy), Marco Catto (University of Bari, Bari, Italy), Angelo Carotti (University of Bari, Bari, Italy), Orazio Nicolotti (University of Bari, Bari, Italy)
Article 3
Ten Years of the MIA-QSAR Strategy: Historical Development and Applications (pages 64-77)
Stephen Jones Barigye (Federal University of Lavras, Lavras, Brazil), Matheus Puggina de Freitas (Federal University of Lavras, Lavras, Brazil)
Article 4
A New QSPR Study on Relative Sweetness (pages 78-93)
Cristian Rojas (Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas INIFTA (CCT La Plata-CONICET, UNLP), La Plata, Argentina & Decanato General de Investigaciones, Universidad del Azuay, Cuenca, Ecuador), Piercosimo Tripaldi (Laboratorio de Química-Física de Alimentos, Facultad de Ciencia y Tecnología, Universidad del Azuay, Cuenca, Ecuador), Pablo R. Duchowicz (Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas INIFTA (CCT La Plata-CONICET, UNLP), La Plata, Argentina)
Issue 2
Inaugural Issue, Part 2
Editorial Preface
Kunal Roy (Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India)
Article 1
Molecular Spaces Quantum Quantitative Structure-Properties Relations (QQSPR): A Quantum Mechanical Comprehensive Theoretical Framework (pages 1-22)
Ramon Carbó-Dorca (Institut de Química Computacional i Catàlisi, Universitat de Girona,Girona, Spain), Silvia González (Departamento de Química, Universidad Técnica Particular de Loja,Loja, Ecuador)
Article 2
Can Toxicity for Different Species be Correlated?: The Concept and Emerging Applications of Interspecies Quantitative Structure-Toxicity Relationship (i-QSTR) Modeling (pages 23-51)
Supratik Kar (Jackson State University, Jackson, MS, USA), Rudra Narayan Das (Jadavpur University, Kolkata, India), Kunal Roy (Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India), Jerzy Leszczynski (Jackson State University, MS, USA)
Article 3
Evolution of Optimal Descriptors: Solved, Unsolved, and Unsoluble Tasks (pages 52-71)
Alla P. Toropova (Laboratory of Environmental Chemistry and Toxicology, IRCCS-Istituto di Ricerche Farmacologiche Mario Negri, Milano, Italy), Andrey A. Toropov (Laboratory of Environmental Chemistry and Toxicology, IRCCS-Istituto di Ricerche Farmacologiche Mario Negri, Milano, Italy)
Article 4
QSPR-Modeling for the Second Virial Cross-Coefficients of Binary Organic Mixtures (pages 72-84)
Elena Mokshyna (O.V. Bogatsky Physico-Chemical Intstitute NAS of Ukraine, Odessa, Ukraine), Pavel Polishchuk (O.V. Bogatsky Physico-Chemical Intstitute NAS of Ukraine, Odessa, Ukraine), Vadim Nedostup (O.V. Bogatsky Physico-Chemical Intstitute NAS of Ukraine, Odessa, Ukraine), Victor Kuz'min (O.V. Bogatsky Physico-Chemical Intstitute NAS of Ukraine, Odessa, Ukraine)
Article 5
A QSAR Study of Human Thymidine Phosphorylase Inhibitors with SMILES-Based Descriptors (pages 85-100)
Adriana Santos Costa (Theoretical, Medicinal and Environmental Chemistry Laboratory (LQMAT), Department of Pharmacy, Western Paraná State University (UNIOESTE), Cascavel, Brazil), Eduardo Borges de Melo (Theoretical, Medicinal and Environmental Chemistry Laboratory (LQMAT), Department of Pharmacy, Western Paraná State University (UNIOESTE), Cascavel, Brazil)