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SAR and QSAR in Environmental Research Volume 8, 1998 - Issue 1-2
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Original Articles

Topological and Stereochemical Molecular Descriptors for Databases Useful in QSAR, Similarity/Dissimilarity and Drug Design

A. T. Balaban Roumanian Academy, Calea Victoriei 125, 71102, Bucharest, Roumania
Pages 1-21 | Received 03 Feb 1997, Accepted 27 Mar 1997, Published online: 24 Sep 2006

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M. Arockiaraj, J. Clement, N. Tratnik, S. Mushtaq & K. Balasubramanian. (2020) Weighted Mostar indices as measures of molecular peripheral shapes with applications to graphene, graphyne and graphdiyne nanoribbons. SAR and QSAR in Environmental Research 31:3, pages 187-208.
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O. Ivanciuc, T. Ivanciuc & D.J. Klein. (2001) Quantitative Structure-Property Relationships Generated with Optimizable Even/Odd Wiener Polynomial Descriptors. SAR and QSAR in Environmental Research 12:1-2, pages 1-16.
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O. Ivanciuc, T. Ivanciuc, D.J. Klein, W.A. Seitz & A.T. Balaban. (2001) Quantitative Structure-Retention Relationships for Gas Chromatographic Retention Indices of Alkylbenzenes with Molecular Graph Descriptors. SAR and QSAR in Environmental Research 11:5-6, pages 419-452.
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Articles from other publishers (44)

D. Antony Xavier, Theertha Nair A, Eddith Sarah Varghese & Annmaria Baby. (2023) Distance based molecular characterization and QSPR modeling of properties of triazine based dendrimer. International Journal of Quantum Chemistry 124:1.
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Luca Donati, Konstantin Fackeldey & Marcus Weber. (2023) Augmented ant colony algorithm for virtual drug discovery. Journal of Mathematical Chemistry.
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Yuankai Zhao, Roger J. Mulder, Shadi Houshyar & Tu C. Le. (2023) A review on the application of molecular descriptors and machine learning in polymer design. Polymer Chemistry 14:29, pages 3325-3346.
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Behnaz Abdous, S. Maryam Sajjadi & Ahmad Bagheri. (2022) Predicting the aggregation number of cationic surfactants based on ANN-QSAR modeling approaches: understanding the impact of molecular descriptors on aggregation numbers. RSC Advances 12:52, pages 33666-33678.
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Jingbo Yang, Yiyang Cai, Kairui Zhao, Hongbo Xie & Xiujie Chen. (2022) Concepts and applications of chemical fingerprint for hit and lead screening. Drug Discovery Today 27:11, pages 103356.
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Guoping Zhang, Mehran Azeem, Adnan Aslam, Shamaila Yousaf & Salma Kanwal. (2022) Topological Aspects of Certain Covalent Organic Frameworks and Metal Organic Frameworks. Journal of Function Spaces 2022, pages 1-9.
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Muhammad Imran, Shehnaz Akhtar, Uzma Ahmad, Sarfraz Ahmad & Ahsan Bilal. (2022) On Extremal Graphs of Degree Distance Index by Using Edge-Grafting Transformations Method. Combinatorial Chemistry & High Throughput Screening 25:3, pages 560-567.
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Lauren A. Viarengo-Baker, Lauren E. Brown, Anna A. Rzepiela & Adrian Whitty. (2021) Defining and navigating macrocycle chemical space. Chemical Science 12:12, pages 4309-4328.
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Shehnaz Akhter, Muhammad Imran & Zahid Iqbal. (2020) Mostar indices of SiO 2 nanostructures and melem chain nanostructures . International Journal of Quantum Chemistry 121:5.
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Peng Xu, Mehran Azeem, Muhammad Mubashir Izhar, Syed Mazhar Shah, Muhammad Ahsan Binyamin & Adnan Aslam. (2020) On Topological Descriptors of Certain Metal-Organic Frameworks. Journal of Chemistry 2020, pages 1-12.
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Muhammad Imran, Shehnaz Akhter & Zahid Iqbal. (2020) Edge Mostar index of chemical structures and nanostructures using graph operations. International Journal of Quantum Chemistry 120:15.
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Andrey A. Toropov & Alla P. Toropova. (2020) QSPR/QSAR: State-of-Art, Weirdness, the Future. Molecules 25:6, pages 1292.
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Wenhui Zhang, Ruihao Sun, Xiaohui Zhao & Yu Li. (2019) Environmental Conversion Path Inference of New Designed Fluoroquinolones and Their Potential Environmental Risk. Archives of Environmental Contamination and Toxicology 78:2, pages 310-328.
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Sudip Pan, Ashutosh Kumar Gupta, Venkatesan Subramanian & Pratim K. Chattaraj. 2017. Pharmaceutical Sciences. Pharmaceutical Sciences 1517 1572 .
Gregory Sliwoski, Jeffrey Mendenhall & Jens Meiler. (2015) Autocorrelation descriptor improvements for QSAR: 2DA_Sign and 3DA_Sign. Journal of Computer-Aided Molecular Design 30:3, pages 209-217.
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Sudip Pan, Ashutosh Gupta, Venkatesan Subramanian & Pratim K. Chattaraj. 2015. Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment. Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment 123 179 .
Viviana Consonni & Roberto Todeschini. 2012. Statistical Modelling of Molecular Descriptors in QSAR/QSPR. Statistical Modelling of Molecular Descriptors in QSAR/QSPR 111 147 .
Huixiao Hong, Svetoslav Slavov, Weigong Ge, Feng Qian, Zhenqiang Su, Hong Fang, Yiyu Cheng, Roger Perkins, Leming Shi & Weida Tong. 2012. Statistical Modelling of Molecular Descriptors in QSAR/QSPR. Statistical Modelling of Molecular Descriptors in QSAR/QSPR 65 109 .
Yovani Marrero‐Ponce, Eugenio R. Martínez, Gerardo M. Casañola‐Martín, Facundo Pérez‐Giménez, Yunaimy Echevería Díaz, Ramon Garcia‐Domenech & José E. Rodriguez Brogues. (2010) Bond‐extended stochastic and nonstochastic bilinear indices. I. QSPR/QSAR applications to the description of properties/activities of small‐medium size organic compounds. International Journal of Quantum Chemistry 111:1, pages 8-34.
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Fania Bajot. 2010. Recent Advances in QSAR Studies. Recent Advances in QSAR Studies 261 282 .
Roberto Todeschini & Viviana Consonni. 2009. Molecular Descriptors for Chemoinformatics. Molecular Descriptors for Chemoinformatics 1 241 .
Juan A. Castillo-Garit, Oscar Martinez-Santiago, Yovani Marrero-Ponce, Gerardo M. Casañola-Martín & Francisco Torrens. (2008) Atom-based non-stochastic and stochastic bilinear indices: Application to QSPR/QSAR studies of organic compounds. Chemical Physics Letters 464:1-3, pages 107-112.
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Huixiao Hong, Qian Xie, Weigong Ge, Feng Qian, Hong Fang, Leming Shi, Zhenqiang Su, Roger Perkins & Weida Tong. (2008) Mold 2 , Molecular Descriptors from 2D Structures for Chemoinformatics and Toxicoinformatics . Journal of Chemical Information and Modeling 48:7, pages 1337-1344.
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C. Percival & M. McGillen. 2008. Simulation and Assessment of Chemical Processes in a Multiphase Environment. Simulation and Assessment of Chemical Processes in a Multiphase Environment 47 59 .
Cristian Bologa, Tharun Kumar Allu, Marius Olah, Michael A. Kappler & Tudor I. Oprea. (2005) Descriptor collision and confusion: Toward the design of descriptors to mask chemical structures. Journal of Computer-Aided Molecular Design 19:9-10, pages 625-635.
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Yovani Ponce, Juan Garit, Francisco Torrens, Vicente Zaldivar & Eduardo Castro. (2004) Atom, Atom-Type, and Total Linear Indices of the “Molecular Pseudograph’s Atom Adjacency Matrix”: Application to QSPR/QSAR Studies of Organic Compounds. Molecules 9:12, pages 1100-1123.
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Yovani Marrero Ponce. (2004) Total and local (atom and atom type) molecular quadratic indices: significance interpretation, comparison to other molecular descriptors, and QSPR/QSAR applications. Bioorganic & Medicinal Chemistry 12:24, pages 6351-6369.
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Yovani Marrero-Ponce. (2004) Linear Indices of the “Molecular Pseudograph's Atom Adjacency Matrix”:  Definition, Significance-Interpretation, and Application to QSAR Analysis of Flavone Derivatives as HIV-1 Integrase Inhibitors. Journal of Chemical Information and Computer Sciences 44:6, pages 2010-2026.
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Marius Olah, Cristian Bologa & Tudor I. Oprea. (2004) An automated PLS search for biologically relevant QSAR descriptors. Journal of Computer-Aided Molecular Design 18:7-9, pages 437-449.
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Tudor Oprea. 2003. Computational Medicinal Chemistry for Drug Discovery. Computational Medicinal Chemistry for Drug Discovery.
Yovani Ponce. (2003) Total and Local Quadratic Indices of the Molecular Pseudograph's Atom Adjacency Matrix: Applications to the Prediction of Physical Properties of Organic Compounds. Molecules 8:9, pages 687-726.
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Tudor I. Oprea. 2003. Handbook of Chemoinformatics. Handbook of Chemoinformatics 1508 1531 .
Ernesto Estrada & Humberto González. (2002) What Are the Limits of Applicability for Graph Theoretic Descriptors in QSPR/QSAR? Modeling Dipole Moments of Aromatic Compounds with TOPS-MODE Descriptors. Journal of Chemical Information and Computer Sciences 43:1, pages 75-84.
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Tudor I. Oprea, Ismael Zamora & Anna-Lena Ungell. (2002) Pharmacokinetically Based Mapping Device for Chemical Space Navigation. Journal of Combinatorial Chemistry 4:4, pages 258-266.
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Ernesto Estrada. 2002. Topology in Chemistry. Topology in Chemistry 185 207 .
Ernesto Estrada & Enrique Molina. (2001) Novel local (fragment-based) topological molecular descriptors for QSPR/QSAR and molecular design. Journal of Molecular Graphics and Modelling 20:1, pages 54-64.
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Ernesto Estrada, Iliana Perdomo-López & Juan J. Torres-Labandeira. (2001) Combination of 2D-, 3D-Connectivity and Quantum Chemical Descriptors in QSPR. Complexation of α- and β-Cyclodextrin with Benzene Derivatives. Journal of Chemical Information and Computer Sciences 41:6, pages 1561-1568.
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Alexandru T. Balaban & Christoph Rücker. (2001) Using Protochirons for Three-Dimensional Coding of Certain Chemical Structures. Journal of Chemical Information and Computer Sciences 41:5, pages 1145-1149.
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L. Lahuerta Zamora, Y. Fuster Mestre, M. J. Duart, G. M. Antón Fos, R. García Doménech, J. Gálvez Álvarez & J. Martínez Calatayud. (2001) Prediction of the Chemiluminescent Behavior of Pharmaceuticals and Pesticides. Analytical Chemistry 73:17, pages 4301-4306.
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Ernesto Estrada, Enrique Molina & Iliana Perdomo-López. (2001) Can 3D Structural Parameters Be Predicted from 2D (Topological) Molecular Descriptors?. Journal of Chemical Information and Computer Sciences 41:4, pages 1015-1021.
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Tudor I. Oprea & Johan Gottfries. (2001) Chemography:  The Art of Navigating in Chemical Space. Journal of Combinatorial Chemistry 3:2, pages 157-166.
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Ernesto Estrada. (2001) Generalization of topological indices. Chemical Physics Letters 336:3-4, pages 248-252.
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Roberto Todeschini & Viviana Consonni. 2000. Handbook of Molecular Descriptors. Handbook of Molecular Descriptors 524 667 .
Richard A. Lewis, Stephen D. Pickett & David E. Clark. 2000. Reviews in Computational Chemistry. Reviews in Computational Chemistry 1 51 .

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