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Novel Chirality Descriptors Derived from Molecular Topology
Journal of Chemical Information and Computer Sciences, 2001Several series of novel chirality descriptors of chemical organic molecules have been introduced. The descriptors have been developed on the basis of conventional topological descriptors of molecular graphs. They include modified molecular connectivity indices, Zagreb group indices, extended connectivity, overall connectivity, and topological charge ...
Alexander Golbraikh +2 more
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New topological substituent descriptors
2000Two new substituent descriptors, x_LDS(i) and W_s, based on the LDS and L^3W layer matrices, respectively, are put forward. The usability of the descriptors as predictor variables in QSAR/QSPR (quantitative structure-activity/property relationship) modeling is investigated on a set of triazine derivatives being the important group of PS II herbicides ...
Diudea, M. Mircea +4 more
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On Eccentricity-Based Topological Descriptors of Dendrimers
Iranian Journal of Science and Technology, Transactions A: Science, 2018In the study of QSAR/QSPR, eccentric connectivity index has a prominent place among the other topological indices, due to its high degree of predictability of pharmaceutical properties. In this paper, we compute the exact formulas of eccentric connectivity index and its corresponding polynomial, total eccentric connectivity index and its corresponding ...
Zahid Iqbal +2 more
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Exploring Chemical Rings in a Simple Topological-Descriptor Space
Journal of Chemical Information and Computer Sciences, 2001A new method for organizing chemical rings based on their topology is presented. It uses three simple descriptors that characterize separate aspects of ring topology. These descriptors are integers and can thus be interpreted as the coordinates of discrete cells in a three-dimensional space.
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Charge Indexes. New Topological Descriptors
Journal of Chemical Information and Computer Sciences, 1994Jorge Gálvez +3 more
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Topological Surface State: Universal Catalytic Descriptor in Topological Catalysis
Materials Today, 2023Xuefang Dai, Xiaoming Zhang, Yuantong Gu
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Computation of Degree-Based Topological Descriptors Using M-Polynomial for Coronoid Systems
Polycyclic Aromatic Compounds, 2022Julietraja K
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Large-Scale Topological Radar Localization Using Learned Descriptors
Lecture Notes in Computer Science, 2021Jacek Komorowski +2 more
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On Computations of Topological Descriptors of Kagome Lattice
Polycyclic Aromatic Compounds, 2022Wei Gao, Muhammad Ishaq, Zahid Iqbal
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On Bounds for Topological Descriptors of φ-Sum Graphs
Journal of Taibah University for Science, 2020Muhammad Javaid +2 more
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