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

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)