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Topological Indices
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Bibliography
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Expert Systems
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Bibliography
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Novel graph distance matrix
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Accurate Prediction of θ (Lower Critical Solution Temperature) in Polymer Solutions Based on 3D Descriptors and Artificial Neural Networks
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Exploring the Gallic and Cinnamic Acids Chimeric Derivatives as Anticancer Agents over HeLa Cell Line: An in silico and in vitro Study
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QSTR Study of Small Organic Molecules AgainstTetrahymena pyriformis
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Classical and Hologram QSAR Studies on a Series of Inhibitors of Trypanosomatid Glyceraldehyde‐3‐Phosphate Dehydrogenase
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A graph theoretical characterization of proteomics maps
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Atomic branching in molecules
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A group of 3D graphical representation of DNA sequences based on dual nucleotides
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Spectrum‐like graphical representation of RNA secondary structure
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Molecular Descriptors
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Restricted random walks on graphs
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Similarity and dissimilarity in posets
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Molecular bonding profiles
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Predicting anti-allergic activity of 4-oxopyrimido [4,5-b]quinolines: Computational approach using topochemical indices
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QSAR modeling of anthocyanins, anthocyanidins and catechins as inhibitors of lipid peroxidation using three-dimensional descriptors
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Comparative QSTR study of saturated alcohols based on topological, constitutional, geometrical, and getaway descriptors
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ST-scale as a novel amino acid descriptor and its application in QSAM of peptides and analogues
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Topographical distance matrices for porous arrays
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On characterizing proteomics maps by using weighted Voronoi maps
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Identification of molecular features necessary for selective inhibition of B cell lymphoma proteins using machine learning techniques
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Development of classification models for identification of important structural features of isoform-selective histone deacetylase inhibitors (class I)
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Improved model for fullerene C60 solubility in organic solvents based on quantum-chemical and topological descriptors
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Using scores of amino acid topological descriptors for quantitative sequence-mobility modeling of peptides based on support vector machine
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Applications of Topological Indices in the Property/Bioactivity/Toxicity Prediction of Chemicals
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On the Structural Interpretation of Topological Indices
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Graph Geometry via Metrics
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Quantitative structure–retention relationships models for prediction of high performance liquid chromatography retention time of small molecules: Endogenous metabolites and banned compounds
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Quantitative structure–activity relationship of sesquiterpene lactones with cytotoxic activity
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Anti-leishmanial and anti-trypanosomal activities of 1,4-dihydropyridines: In vitro evaluation and structure–activity relationship study
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Unique graphical representation of protein sequences based on nucleotide triplet codons
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2-D Graphical representation of proteins based on physico-chemical properties of amino acids
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Use of the Szeged index and the revised Szeged index for measuring network bipartivity
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Use of self-organizing maps and molecular descriptors to predict the cytotoxic activity of sesquiterpene lactones
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A comprehensive machine learning-based models for predicting mixture toxicity of azole fungicides toward algae (Auxenochlorella pyrenoidosa)
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A new 2-D graphical representation of DNA sequences and their numerical characterization
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The prediction of donor number and acceptor number of electrolyte solvent molecules based on machine learning
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Scores of generalized base properties for quantitative sequence-activity modelings for E. coli promoters based on support vector machine
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On representation of proteins by star-like graphs
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Numeric promoter description – A comparative view on concepts and general application
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Predicting anti-HIV activity of phenethylthiazolethiourea (PETT) analogs: computational approach using Wiener's topochemical index
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Novel 2-D graphical representation of DNA sequences and their numerical characterization
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On characterization of DNA primary sequences by a condensed matrix
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Maximum topological distances based indices as molecular descriptors for QSPR
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3D weighting of molecular descriptors for QSPR/QSAR by the method of ideal symmetry (MIS). 1. Application to boiling points of alkanes
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Chapter 5 Thermodynamic Properties of Asphaltenes: A Predictive Approach Based on Computer Assisted Structure Elucidation and Atomistic Simulations
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Discrimination and selection of new potential antibacterial compounds using simple topological descriptors
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Novel map descriptors for characterization of toxic effects in proteomics maps
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On 3-D Graphical Representation of DNA Primary Sequences and Their Numerical Characterization
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Characterization of DNA Primary Sequences Based on the Average Distances between Bases
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Graphical Representation of Proteins
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On structural ordering and branching of acyclic saturated hydrocarbons
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Quantitative characterization of protein structure: application to a novel α/β fold
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Molecular structure descriptors in the computer-aided design of biologically active compounds
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An Efficient Binomial Model-Based Measure for Sequence Comparison and its Application
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Novel matrix invariants for characterization of changes of proteomics maps
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Prediction of aromatic amines mutagenicity from theoretical molecular descriptors
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Highly compact 2D graphical representation of DNA sequences
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Representation of proteins as walks in 20-D space
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On novel representation of proteins based on amino acid adjacency matrix
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Topological and Stereochemical Molecular Descriptors for Databases Useful in QSAR, Similarity/Dissimilarity and Drug Design
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On graphical representation of trans-membrane proteins
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Primary structure similarity analysis of proteins sequences by a new graphical representation
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On the history of the connectivity index: from the connectivity index to the exact solution of the protein alignment problem
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N-tuple topological/geometric cutoffs for 3D N-linear algebraic molecular codifications: variability, linear independence and QSAR analysis
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Analysis of Similarity/Dissimilarity of DNA Sequences Based on Convolutional Code Model
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On the Characterization of Fullerenes
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Accurate model to predict the solubility of fullerene C60 in organic solvents by using support vector regression
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Characterization of Complex Biological Systems by Matrix Invariants
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Notice of Retraction: Similarity Analysis of DNA Sequences Based on LZ Complexity and Dynamic Programming Algorithm
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A new 3-D graphical representation of DNA sequences and their numerical characterization
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Using woody genera for phytogeographic regionalization at a medium scale: a case study of Italy
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FEGS: a novel feature extraction model for protein sequences and its applications
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PyL3dMD: Python LAMMPS 3D molecular descriptors package
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Molecular Descriptors
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Hostile Reports of Anonymous Referees on Novelty in Graphical Bioinfomatics
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Graph Theory and Chemistry
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Graph Theory and Chemistry
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新氨基酸拓扑描述子得分矢量及支持向量机用于肽定量序列-迁移预测
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Spherical Harmonics Coefficients for Ligand-Based Virtual Screening of Cyclooxygenase Inhibitors
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Maximum Topological Distances Based Indices as Molecular Descriptors for QSPR. 4. Modeling the Enthalpy of Formation of Hydrocarbons from Elements
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DNA Sequence Visualization
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QSPR STUDY OF RHEOLOGICAL AND MECHANICAL PROPERTIES OF CHLOROPRENE RUBBER ACCELERATORS
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Graphical Representation of Biological Sequences
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Additional file 1 of PyL3dMD: Python LAMMPS 3D molecular descriptors package
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The explicit relation among the edge versions of detour index
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