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Some New Trends in Chemical Graph Theory
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Optimal molecular connectivity descriptors for nitrogen-containing molecules
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Search for New Antihistaminic Compounds by Molecular Connectivity
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Encyclopedia of Computational Chemistry
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Molecular polarizabilities and induced dipole moments in molecular mechanics
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Handbook of Molecular Descriptors
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Prediction of octanol/water partition coefficient (KOW) with algorithmically derived variables
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Complete graph conjecture for inner‐core electrons: Homogeneous index case
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The hydrogen perturbation in molecular connectivity computations
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On computation of optimal parameters for multivariate analysis of structure‐property relationship
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Implementing Molecular Connectivity Theory, a Basic Tool in Modeling Drugs
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Molecular Connectivity in Structure–activity Analysis
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Characterization of the amino acid contribution to the folding degree of proteins
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A Shape Index from Molecular Graphs
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New Analgesics Designed by Molecular Topology
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A graph theoretical characterization of proteomics maps
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Synergistic interactions among QSAR descriptors
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Model of the physical properties of halides with complete graph‐based indices
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Molecular Quantum Similarity in QSAR and Drug Design
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Chemical Reaction Network
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Graph Theoretical Approaches to Chemical Reactivity
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Reaction and chemical distances and reaction graphs
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Prediction of chromatographic properties of organophosphorus Insecticides by molecular connectivity
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ON SIMILARITY OF PROTEOME MAPS
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An overlooked property of plot methods
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Graph theory and topology in chemistry
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The pioneering contributions of cayley and sylvester to the mathematical description of chemical structure
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Correlation of enthalphy of octanes with orthogonal connectivity indices
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Chemical graph theory, introduction and fundamentals
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Novel graph theoretical approach to heteroatoms in quantitative structure—activity relationships
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Modeling the tissue solubilities and metabolic rate constant (Vmax) of halogenated methanes, ethanes, and ethylenes
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New cytostatic agents obtained by molecular topology
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Mixed Higher-Order Connectivity-Pseudoconnectivity Terms
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Similarity study of proteomic maps
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DNA invariants based on nonoverlapping triplets of nucleotide bases
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Graphical representations of DNA as 2-D map
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Plot methods in quantitative structure–property studies
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Unique graphical representation of protein sequences based on nucleotide triplet codons
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Four-color map representation of DNA or RNA sequences and their numerical characterization
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Generalised topological indices: Optimisation methodology and physico-chemical interpretation
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A novel unexpected use of a graphical representation of DNA: Graphical alignment of DNA sequences
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Characterization of 3D molecular structure
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A novel 2-D graphical representation of DNA sequences of low degeneracy
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Novel 2-D graphical representation of DNA sequences and their numerical characterization
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Compact 2-D graphical representation of DNA
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Characterization of 3-D sequences of proteins
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On characterization of DNA primary sequences by a condensed matrix
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Chemometric methods in molecular design
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Use of molecular topology in the selection of new cytostatic drugs
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Topics in molecular modeling: dual indices, quality of modeling and missing information, truncation
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On a topological interpretation of electronic and vibrational molecular energies
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Pharmacological distribution diagrams: A tool for de novo drug design
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Use of molecular topology for the prediction of physico-chemical, pharmacokinetic and toxicological properties of a group of antihistaminic drugs
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Molecular topology: a useful tool for the search of new antibacterials
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Topological virtual screening: A way to find new anticonvulsant drugs from chemical diversity
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New antifungals selected by molecular topology
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Novel map descriptors for characterization of toxic effects in proteomics maps
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Prediction of properties of chiral compounds by molecular topology
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Application of a novel graph-theoretic folding degree index to the study of steroid–DB3 antibody binding affinity
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New antibacterial drugs designed by molecular connectivity
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Prediction of the Chemiluminescent Behavior of Pharmaceuticals and Pesticides
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Resolution of ambiguities in structure-property studies by use of orthogonal descriptors
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Comparative study of molecular descriptors derived from the distance matrix
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Chemical Applications of Graph Theory
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On Interpretation of Well-Known Topological Indices
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Characterization of DNA Primary Sequences Based on the Average Distances between Bases
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The Variable Molecular Descriptors Based on Distance Related Matrices
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On Use of the Variable Connectivity Index 1χf in QSAR: Toxicity of Aliphatic Ethers
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Variable Connectivity Index for Cycle-Containing Structures
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On the Characterization of DNA Primary Sequences by Triplet of Nucleic Acid Bases
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How Far Are Molecular Connectivity Descriptors from IS Molecular Pseudoconnectivity Descriptors?
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Charge Indexes. New Topological Descriptors
inferredcites →https://doi.org/10.1021/ci00020a012openalex-snapshot
On a Graph Theoretical Characterization of Cis/Trans Isomers
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Topological Approach to Analgesia
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Topological Approach to Drug Design
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Atom pairs as molecular features in structure-activity studies: definition and applications
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A Comparative Study of Proteomics Maps Using Graph Theoretical Biodescriptors
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On A Four-Dimensional Representation of DNA Primary Sequences
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What Are the Limits of Applicability for Graph Theoretic Descriptors in QSPR/QSAR? Modeling Dipole Moments of Aromatic Compounds with TOPS-MODE Descriptors
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Assessing Model Fit by Cross-Validation
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Prediction of Molecular Volume and Surface of Alkanes by Molecular Topology
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Modified Connectivity Indices and Their Application to QSPR Study
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A General Treatment of Solubility. 1. The QSPR Correlation of Solvation Free Energies of Single Solutes in Series of Solvents
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A Protein Folding Degree Measure and Its Dependence on Crystal Packing, Protein Size, Secondary Structure, and Domain Structural Class
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Algorithm for Coding DNA Sequences into “Spectrum-like” and “Zigzag” Representations
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Combining Chemodescriptors and Biodescriptors in Quantitative Structure−Activity Relationship Modeling
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Proteomic Maps−Toxicity Relationship of Halocarbons Studied with Similarity Index and Genetic Algorithm
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Generalized Topological Indices. Modeling Gas-Phase Rate Coefficients of Atmospheric Relevance
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Trends and Plot Methods in MLR Studies
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Spectral Moments of the Edge Adjacency Matrix in Molecular Graphs. 1. Definition and Applications to the Prediction of Physical Properties of Alkanes
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Eccentric Connectivity Index: A Novel Highly Discriminating Topological Descriptor for Structure−Property and Structure−Activity Studies
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Spectral Moments of the Edge-Adjacency Matrix of Molecular Graphs. 2. Molecules Containing Heteroatoms and QSAR Applications
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Spectral Moments of the Edge Adjacency Matrix in Molecular Graphs. 3. Molecules Containing Cycles
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A New Topological Index for QSPR of Alkanes
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Condensed Representation of DNA Primary Sequences
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On the Similarity of DNA Primary Sequences
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Intermolecular Accessibility: The Meaning of Molecular Connectivity
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From Molecular Connectivity Indices to Semiempirical Connectivity Terms: Recent Trends in Graph Theoretical Descriptors
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Aromaticity of Polycyclic Conjugated Hydrocarbons
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Understanding and Interpreting Molecular Electron Density Distributions
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The Noble Gas Configuration - Not the Driving Force but the Rule of the Game in Chemistry
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Vapor Pressure–Temperature Relationships Among the Branched Paraffin Hydrocarbons
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Relation of the Physical Properties of the Isomeric Alkanes to Molecular Structure. Surface Tension, Specific Dispersion, and Critical Solution Temperature in Aniline
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A Schematic Method of Deriving the Rate Laws for Enzyme-Catalyzed Reactions
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Theory of chemical reaction networks. All possible mechanisms or synthetic pathways with given number of reaction steps or species
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Characterization of molecular branching
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Structural Determination of Paraffin Boiling Points
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New Potential Antihistaminic Compounds. Virtual Combinatorial Chemistry, Computational Screening, Real Synthesis, and Pharmacological Evaluation
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Application of a Mathematical Topological Pattern of Antihistaminic Activity for the Selection of New Drug Candidates and Pharmacology Assays
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Virtual Combinatorial Syntheses and Computational Screening of New Potential Anti-Herpes Compounds
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Modeling with Molecular Pseudoconnectivity Descriptors. A Useful Extension of the Intrinsic I-State Concept
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Prediction of Indices of Refraction and Glass Transition Temperatures of Linear Polymers by Using Graph Theoretical Indices
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Physicochemical Interpretation of Molecular Connectivity Indices
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Three-Dimensional Generalized Graph Matrix, Harary Descriptors, and a Generalized Interatomic Lennard-Jones Potential
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Simplex Optimization of Generalized Topological Index (GTI−Simplex): A Unified Approach to Optimize QSPR Models
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On Invariants of a 2-D Proteome Map Derived from Neighborhood Graphs
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Order from Chaos: Observing Hormesis at the Proteome Level
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Effect of Protein Backbone Folding on the Stability of Protein−Ligand Complexes
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Complex Graph Matrix Representations and Characterizations of Proteomic Maps and Chemically Induced Changes to Proteomes
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Fast Computation of Cross-Validated Properties in Full Linear Leave-Many-Out Procedures
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Optimization of a mathematical topological pattern for the prediction of antihistaminic activity
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Differential Molecular Connectivity in Data-Base Fragment Searching
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Simple analytical method for evaluation of statistical importance of correlations in QSAR studies
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Rational selection of training and test sets for the development of validated QSAR models
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New atom-type-based AI topological indices: Application to QSPR studies of aldehydes and ketones
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High quality structure–property regressions. Boiling points of smaller alkanes
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Model with dual indices and complete graphs. The heterogeneous description of the dipole moments and polarizabilities
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Quantitative characterization of protein structure: application to a novel α/β fold
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Application de la topologie moléculaire à la prédiction de la viscosité liquide des composés organiques
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Influence of Interatomic Forces on Paraffin Properties
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Graphs in Statistical Analysis
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Probability and Statistics
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Estimation of Error Rates in Discriminant Analysis
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Criteria for Selection of a Subset Regression: Which One Should Be Used?
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The Relationship Between Variable Selection and Data Agumentation and a Method for Prediction
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Regressions by Leaps and Bounds
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Search of a Topological Pattern to Evaluate Toxicity of Heterogeneous Compounds
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Prediction of tissue-air partition coefficients: A comparison of structure-based and property-based methods
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Molecular Search of New Active Drugs AgainstToxoplasma Gondii
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Explorations of Molecular Structure-Property Relationships
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Characterization of the folding degree of proteins
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Identification of new antimalarial drugs by linear discriminant analysis and topological virtual screening
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Subgraph centrality in complex networks
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Emergence of Preferred Structures in a Simple Model of Protein Folding
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Prediction of Quinolone Activity against Mycobacterium avium by Molecular Topology and Virtual Computational Screening
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Anti- Toxoplasma Activities of 24 Quinolones and Fluoroquinolones In Vitro: Prediction of Activity by Molecular Topology and Virtual Computational Techniques
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Search of Chemical Scaffolds for Novel Antituberculosis Agents
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Topological Indices and Related Descriptors in QSAR and QSPR
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Recent Advances on the Role of Topological Indices in Drug Discovery Research
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Role of Cheminformatics and Chemometrics in Drug design and Discovery
inferred← citeshttps://doi.org/10.1007/978-3-319-13186-3_3openalex-snapshot
Joint Tree of Combinatorial Maps
inferred← citeshttps://doi.org/10.1007/978-3-319-42913-7_51-1openalex-snapshot
Novel Enhanced Sampling Strategies for Transitions Between Ordered and Disordered Structures
inferred← citeshttps://doi.org/10.1007/978-3-319-44677-6_51openalex-snapshot
Novel Enhanced Sampling Strategies for Transitions Between Ordered and Disordered Structures
inferred← citeshttps://doi.org/10.1007/978-3-642-27737-5_625-1openalex-snapshot
Digital Communication and Chemical Structure Codification
inferred← citeshttps://doi.org/10.1007/978-3-642-27737-5_625-2openalex-snapshot
Digital Communication and Chemical Structure Codification
inferred← citeshttps://doi.org/10.1007/978-94-007-1733-6_7openalex-snapshot
Applications of Chemical Graph Theory to Organic Molecules
inferred← citeshttps://doi.org/10.1007/978-981-97-2136-8_28openalex-snapshot
The Wiener Index, the Harmonic Index, and the Graph Representation of the Prime Ideal Graph for the Integers Modulo Rings with Prime Power Order
inferred← citeshttps://doi.org/10.1007/s00044-009-9200-1openalex-snapshot
Improved superaugmented eccentric connectivity indices for QSAR/QSPR part I: development and evaluation
inferred← citeshttps://doi.org/10.1007/s00044-010-9352-zopenalex-snapshot
Erratum to: Improved superaugmented eccentric connectivity indices for QSAR/QSPR part I: development and evaluation
inferred← citeshttps://doi.org/10.1007/s00044-012-0361-yopenalex-snapshot
Selection of nutraceutical compounds as COX inhibitors by molecular topology
inferred← citeshttps://doi.org/10.1007/s00114-009-0536-7openalex-snapshot
A review on molecular topology: applying graph theory to drug discovery and design
inferred← citeshttps://doi.org/10.1007/s00894-014-2164-1openalex-snapshot
Two new atom centered fragment descriptors and scoring function enhance classification of antibacterial activity
inferred← citeshttps://doi.org/10.1007/s10440-009-9467-8openalex-snapshot
On the Extremal Zagreb Indices of Graphs with Cut Edges
inferred← citeshttps://doi.org/10.1007/s10440-009-9534-1openalex-snapshot
On the Maximum Zagreb Indices of Graphs with k Cut Vertices
inferred← citeshttps://doi.org/10.1007/s10637-010-9432-4openalex-snapshot
MT103 inhibits tumor growth with minimal toxicity in murine model of lung carcinoma via induction of apoptosis
inferred← citeshttps://doi.org/10.1007/s10822-008-9240-5openalex-snapshot
On the interpretation and interpretability of quantitative structure–activity relationship models
inferred← citeshttps://doi.org/10.1007/s10878-010-9288-8openalex-snapshot
Sharp bounds for Zagreb indices of maximal outerplanar graphs
inferred← citeshttps://doi.org/10.1007/s10878-012-9515-6openalex-snapshot
Sharp bounds of the Zagreb indices of k-trees
inferred← citeshttps://doi.org/10.1007/s10910-008-9500-6openalex-snapshot
On extended connectivity indices
inferred← citeshttps://doi.org/10.1007/s10910-008-9515-zopenalex-snapshot
On a novel connectivity index
inferred← citeshttps://doi.org/10.1007/s10910-009-9520-xopenalex-snapshot
Topological index based on the ratios of geometrical and arithmetical means of end-vertex degrees of edges
inferred← citeshttps://doi.org/10.1007/s10910-009-9542-4openalex-snapshot
On general sum-connectivity index
inferred← citeshttps://doi.org/10.1007/s10910-009-9603-8openalex-snapshot
On geometric-arithmetic index
inferred← citeshttps://doi.org/10.1007/s10910-009-9604-7openalex-snapshot
Minimum sum-connectivity indices of trees and unicyclic graphs of a given matching number
inferred← citeshttps://doi.org/10.1007/s10910-010-9693-3openalex-snapshot
Sum-connectivity index of molecular trees
inferred← citeshttps://doi.org/10.1007/s10910-010-9702-6openalex-snapshot
Minimum general sum-connectivity index of unicyclic graphs
inferred← citeshttps://doi.org/10.1007/s10953-012-9919-zopenalex-snapshot
The Hydrogen Perturbation in Molecular Connectivity Indices and their Application to a QSPR Study
inferred← citeshttps://doi.org/10.1007/s11030-009-9179-zopenalex-snapshot
Application of molecular topology to the prediction of mosquito repellents of a group of terpenoid compounds
inferred← citeshttps://doi.org/10.1007/s11030-011-9323-4openalex-snapshot
Topological virtual screening: a way to find new compounds active in ulcerative colitis by inhibiting NF-κB
inferred← citeshttps://doi.org/10.1007/s11030-013-9458-6openalex-snapshot
Novel potential agents for ulcerative colitis by molecular topology: suppression of IL-6 production in Caco-2 and RAW 264.7 cell lines
inferred← citeshttps://doi.org/10.1007/s11030-014-9517-7openalex-snapshot
Trends in information theory-based chemical structure codification
inferred← citeshttps://doi.org/10.1007/s11030-015-9575-5openalex-snapshot
Predicting antiprotozoal activity of benzyl phenyl ether diamine derivatives through QSAR multi-target and molecular topology
inferred← citeshttps://doi.org/10.1007/s11030-018-9879-3openalex-snapshot
Molecular topology and QSAR multi-target analysis to boost the in silico research for fungicides in agricultural chemistry
inferred← citeshttps://doi.org/10.1007/s11227-024-06398-xopenalex-snapshot
RETRACTED ARTICLE: On connection number-based topological indices and entropy measures for triangular $$\gamma$$-graphyne network
inferred← citeshttps://doi.org/10.1007/s11432-024-4453-4openalex-snapshot
Self-supervised learning in drug discovery
inferred← citeshttps://doi.org/10.1007/s11696-024-03539-7openalex-snapshot
Quantitative structure–property relationship (QSPR) modeling for evaluating fluorescence attributes across various aromatic heterocyclic compounds with ve-degree-based Sombor indices
inferred← citeshttps://doi.org/10.1007/s11696-025-04245-8openalex-snapshot
A regression-driven study of entropy growth in graph-theoretic models of lithium manganese arsenide
inferred← citeshttps://doi.org/10.1007/s11696-025-04289-wopenalex-snapshot
Investigation of resolving sets in the molecular structures of hypoglycemia medications
inferred← citeshttps://doi.org/10.1007/s11696-025-04406-9openalex-snapshot
On the predictive power of Sombor indices: from diamond lattices to polychlorinated biphenyls
inferred← citeshttps://doi.org/10.1007/s11696-025-04468-9openalex-snapshot
Comparative analysis of planar octahedron molecular structure via Zagreb connection indices
inferred← citeshttps://doi.org/10.1007/s11696-026-04808-3openalex-snapshot
A graph theoretical and multicriteria decision framework for physicochemical evaluation of drugs used in cancer treatment via graph energy
inferred← citeshttps://doi.org/10.1007/s11696-026-05480-3openalex-snapshot
A QSPR and predictive modeling of antidepressant drugs through the adjacency spectrums
inferred← citeshttps://doi.org/10.1007/s12190-015-0898-2openalex-snapshot
On the general sum-connectivity index of tricyclic graphs
inferred← citeshttps://doi.org/10.1007/s12539-012-0119-8openalex-snapshot
SAGPAR: Structural Grammar-based automated pathway reconstruction
inferred← citeshttps://doi.org/10.1007/s12633-024-03119-0openalex-snapshot
Face Index of Silicon Carbide Structures: An Alternative Approach
inferred← citeshttps://doi.org/10.1007/s12633-025-03299-3openalex-snapshot
ev-degree and ve-degree based Topological Indices of Silicon Carbide Structures
inferred← citeshttps://doi.org/10.1007/s40009-019-0782-yopenalex-snapshot
Relationship Between Randić Index, Sum-Connectivity Index, Harmonic Index and $$\pi $$π-Electron Energy for Benzenoid Hydrocarbons
inferred← citeshttps://doi.org/10.1007/s44442-026-00105-6openalex-snapshot
Advancing QSPR with sum-connectivity descriptors: physicochemical and antibacterial modelling via molecular graph connectivity
inferred← citeshttps://doi.org/10.1016/b978-0-12-801505-6.00002-8openalex-snapshot
Chemical Information and Descriptors
inferred← citeshttps://doi.org/10.1016/b978-0-443-18638-7.00028-1openalex-snapshot
Graph machine learning in drug discovery
inferred← citeshttps://doi.org/10.1016/b978-1-68108-198-4.50008-4openalex-snapshot
Basic Concepts and Applications of Molecular Topology to Drug Design
inferred← citeshttps://doi.org/10.1016/j.akcej.2018.01.006openalex-snapshot
Zeroth-order general Randić index of cactus graphs
inferred← citeshttps://doi.org/10.1016/j.amc.2018.05.021openalex-snapshot
Extremal benzenoid systems for two modified versions of the Randić index
inferred← citeshttps://doi.org/10.1016/j.aml.2010.10.038openalex-snapshot
On the general sum-connectivity index of trees
inferred← citeshttps://doi.org/10.1016/j.aml.2011.09.059openalex-snapshot
The harmonic index for graphs
inferred← citeshttps://doi.org/10.1016/j.asej.2024.102721openalex-snapshot
Mathematical modeling of irregularity indices for adriamycin and their statistical analysis for emetic drugs
inferred← citeshttps://doi.org/10.1016/j.chemolab.2011.02.003openalex-snapshot
Entropy multi-target QSAR model for prediction of antiviral drug complex networks
inferred← citeshttps://doi.org/10.1016/j.cjsc.2023.100120openalex-snapshot
Application of topology-based structure features for machine learning in materials science
inferred← citeshttps://doi.org/10.1016/j.combustflame.2019.01.006openalex-snapshot
A chemical pathway perspective on the kinetics of low-temperature ignition of propane
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2026.109188openalex-snapshot
QSPR modeling and multi-criteria ranking of antiviral drugs using degree-based topological indices, artificial neural networks, and TOPSIS
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2026.109241openalex-snapshot
Data driven QSPR modeling of psychiatric drugs using degree based graph invariants
inferred← citeshttps://doi.org/10.1016/j.compscitech.2026.111890openalex-snapshot
Quantifying electrical network interconnectivity in polymer nanocomposites using graph theory
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Why plerograms are not used in chemical graph theory? The case of terminal-Wiener index
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Node features of chromosome structure networks and their connections to genome annotation
inferred← citeshttps://doi.org/10.1016/j.dam.2013.09.019openalex-snapshot
Unicyclic graphs of given girth k≥4 having smallest general sum-connectivity index
inferred← citeshttps://doi.org/10.1016/j.drudis.2018.05.010openalex-snapshot
Machine learning in chemoinformatics and drug discovery
inferred← citeshttps://doi.org/10.1016/j.drudis.2021.02.011openalex-snapshot
Graph neural networks for automated de novo drug design
inferred← citeshttps://doi.org/10.1016/j.ejmech.2009.06.011openalex-snapshot
Scoring function for DNA–drug docking of anticancer and antiparasitic compounds based on spectral moments of 2D lattice graphs for molecular dynamics trajectories
inferred← citeshttps://doi.org/10.1016/j.ejmech.2011.07.053openalex-snapshot
Discovery of novel anti-inflammatory drug-like compounds by aligning in silico and in vivo screening: The nitroindazolinone chemotype
inferred← citeshttps://doi.org/10.1016/j.ejmech.2017.07.010openalex-snapshot
Topological pattern for the search of new active drugs against methicillin resistant Staphylococcus aureus
inferred← citeshttps://doi.org/10.1016/j.heliyon.2023.e13561openalex-snapshot
Ramsey Theory and Thermodynamics
inferred← citeshttps://doi.org/10.1016/j.ijpharm.2008.07.003openalex-snapshot
Application of molecular topology to the prediction of the antimalarial activity of a group of uracil-based acyclic and deoxyuridine compounds
inferred← citeshttps://doi.org/10.1016/j.indcrop.2020.112752openalex-snapshot
QSRR Model for predicting retention indices of Satureja kitaibelii Wierzb. ex Heuff. essential oil composition
inferred← citeshttps://doi.org/10.1016/j.isci.2025.112065openalex-snapshot
Structural connectivity of the fore- and mid-brain in prairie voles
inferred← citeshttps://doi.org/10.1016/j.jmgm.2026.109280openalex-snapshot
On QSPR analysis for predicting efficacy of physicochemical properties of antibiotics drugs via topological indices and regression models
inferred← citeshttps://doi.org/10.1016/j.jmro.2022.100066openalex-snapshot
INTERFACES. A program for determining the 3D structures of surfaces sites using NMR data
inferred← citeshttps://doi.org/10.1016/j.mcm.2011.01.030openalex-snapshot
Sharp bounds on the zeroth-order general Randić indices of conjugated bicyclic graphs
inferred← citeshttps://doi.org/10.1016/j.molliq.2018.11.021openalex-snapshot
Temperature dependent network stability in simple alcohols and pure water: The evolution of Laplace spectra
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.115170openalex-snapshot
Topological investigation of intermolecular interactions in di-isopropylamine (DIPA) + isomeric butanol mixtures: Volumetric and acoustic properties
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.115253openalex-snapshot
Volumetric, acoustic, transport and FTIR studies of binary di-butylamine + isomeric butanol mixtures as potential CO2 absorbents
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.118339openalex-snapshot
Temperature effects on alcohol aggregation phenomena and phase behavior in n-butanol aqueous solution
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.138730openalex-snapshot
Enhanced molecular descriptors using degree-distance invariants and their efficacy in QSPR quadratic modelling of chemical compounds
inferred← citeshttps://doi.org/10.1016/j.nexres.2025.100866openalex-snapshot
Atrial fibrillation drug structural analysis and predictive modeling employing machine learning methods
inferred← citeshttps://doi.org/10.1016/j.patrec.2011.02.021openalex-snapshot
A polynomial algorithm for submap isomorphism of general maps
inferred← citeshttps://doi.org/10.1016/j.pharmthera.2013.01.016openalex-snapshot
Structure and dynamics of molecular networks: A novel paradigm of drug discovery
inferred← citeshttps://doi.org/10.1016/j.physrep.2016.07.001openalex-snapshot
Green’s function approach for quantum graphs: An overview
inferred← citeshttps://doi.org/10.1016/j.polymer.2022.125531openalex-snapshot
Undirected graphical model of adjacency matrix for dynamic elasticity in polyelectrolyte hydrogels
inferred← citeshttps://doi.org/10.1016/j.talanta.2017.03.024openalex-snapshot
Prediction of gas chromatographic retention indices based on Monte Carlo method
inferred← citeshttps://doi.org/10.1016/j.talanta.2017.09.064openalex-snapshot
QSPR in forensic analysis – The prediction of retention time of pesticide residues based on the Monte Carlo method
inferred← citeshttps://doi.org/10.1016/s0187-893x(13)72503-5openalex-snapshot
Química Sostenible: Naturaleza, fines y ámbito
inferred← citeshttps://doi.org/10.1016/s1387-2656(08)00005-7openalex-snapshot
Network models in drug discovery and regenerative medicine
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5c01098openalex-snapshot
Topological Data Analysis in Materials Science: Principles, Machine Learning Integration, and Application Landscapes
inferred← citeshttps://doi.org/10.1021/acs.jafc.2c02377openalex-snapshot
Rational Design of Chitin Deacetylase Inhibitors for Sustainable Agricultural Use Based on Molecular Topology
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00527openalex-snapshot
Unraveling the Influence of Osmolytes on Water Hydrogen-Bond Network: From Local Structure to Graph Theory Analysis
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c01307openalex-snapshot
Integrating Physics-Based Simulations with Data-Driven Deep Learning Represents a Robust Strategy for Developing Inhibitors Targeting the Main Protease
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00384openalex-snapshot
Holographic Gaussian Boson Sampling with Matrix Product States on 3D cQED Processors
inferred← citeshttps://doi.org/10.1021/acs.joc.5c01393openalex-snapshot
EvolvedComplexity as a Total Synthesis Assessment Metric: Strychnine as a Case Study of Scoring Functions
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c02187openalex-snapshot
Modeling and Simulation of Concentrated Aqueous Solutions of LiTFSI for Battery Applications
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b11940openalex-snapshot
Radical IPR Fullerenes C74 (D3h) and C76 (Td): Dimer, Trimer, etc. Experiments and Theory
inferred← citeshttps://doi.org/10.1021/acs.jpclett.5b00135openalex-snapshot
A Simple Index for Characterizing Charge Transport in Molecular Materials
inferred← citeshttps://doi.org/10.1021/acs.jpclett.6b02921openalex-snapshot
Improved Scaling of Molecular Network Calculations: The Emergence of Molecular Domains
inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b01760openalex-snapshot
Simulating Chemical Kinetics Without Differential Equations: A Quantitative Theory Based on Chemical Pathways
inferred← citeshttps://doi.org/10.1021/acscatal.5b00694openalex-snapshot
Steady State Kinetics of Any Catalytic Network: Graph Theory, the Energy Span Model, the Analogy between Catalysis and Electrical Circuits, and the Meaning of “Mechanism”
inferred← citeshttps://doi.org/10.1021/acsmacrolett.3c00105openalex-snapshot
Bridging the Monomer to Polymer Gap in Radical Polymer Design
inferred← citeshttps://doi.org/10.1021/acsomega.0c00177openalex-snapshot
Molecular Topology QSAR Strategy for Crop Protection: New Natural Fungicides with Chitin Inhibitory Activity
inferred← citeshttps://doi.org/10.1021/acsomega.5c06349openalex-snapshot
Computation of the Face Index of Certain Polycyclic Aromatic Hydrocarbons
inferred← citeshttps://doi.org/10.1021/acsomega.5c07283openalex-snapshot
Structural Exploration and Expected values of Topological Indices of Square-Hexagonal T 2,3 Kink Chains for Advanced Engineering Applications
inferred← citeshttps://doi.org/10.1021/acssuschemeng.6b00717openalex-snapshot
Biodegradability Prediction of Fragrant Molecules by Molecular Topology
inferred← citeshttps://doi.org/10.1021/cg300353bopenalex-snapshot
Discussion of Planarity of Molecular Structures Using Novel Pentanuclear Cu/Ni Complexes as an Example
inferred← citeshttps://doi.org/10.1021/ci2006092openalex-snapshot
Modeling Drug-Induced Anorexia by Molecular Topology
inferred← citeshttps://doi.org/10.1021/ci500324fopenalex-snapshot
Molecular Topology Applied to the Discovery of 1-Benzyl-2-(3-fluorophenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2 H -pyrrole-5-one as a Non-Ligand-Binding-Pocket Antiandrogen
inferred← citeshttps://doi.org/10.1021/ct500136xopenalex-snapshot
Efficient Basin-Hopping Sampling of Reaction Intermediates through Molecular Fragmentation and Graph Theory
inferred← citeshttps://doi.org/10.1021/jacs.4c12646openalex-snapshot
Precise Synthesis of Complex Si–Si Molecular Frameworks
inferred← citeshttps://doi.org/10.1021/jm4004285openalex-snapshot
QSAR Modeling: Where Have You Been? Where Are You Going To?
inferred← citeshttps://doi.org/10.1021/jp4109865openalex-snapshot
Graph Theoretical Solutions for the Coupled Kinetic Rate Equations
inferred← citeshttps://doi.org/10.1021/jp504722qopenalex-snapshot
Graph Theoretical Analysis on the Kinetic Rate Equations of Linear Chain and Cyclic Reaction Networks
inferred← citeshttps://doi.org/10.1021/pr9003163openalex-snapshot
Prediction of Enzyme Classes from 3D Structure: A General Model and Examples of Experimental-Theoretic Scoring of Peptide Mass Fingerprints of Leishmania Proteins
inferred← citeshttps://doi.org/10.1038/s41586-023-05809-yopenalex-snapshot
Mechanistic formulation of inorganic membranes at the air–liquid interface
inferred← citeshttps://doi.org/10.1038/s41598-025-23474-1openalex-snapshot
Multi criterion decision making analysis of hematologic cancer drugs via topological indices and physicochemical properties
inferred← citeshttps://doi.org/10.1038/s41598-025-90177-yopenalex-snapshot
Network topology and entropy analysis of tetragonal farneseite zeolites
inferred← citeshttps://doi.org/10.1038/s41598-025-97005-3openalex-snapshot
Investigating topological descriptor and Gibb’s energy for semiconducting carbon allotrope through advanced curve fitting model
inferred← citeshttps://doi.org/10.1038/s41598-026-45284-9openalex-snapshot
Predictive modeling of influenza strain drugs using temperature-based topological indices and regression analysis via multi-criteria decision making techniques
inferred← citeshttps://doi.org/10.1039/b917343aopenalex-snapshot
Substituent effects on the aromaticity of carbocyclic five-membered rings
inferred← citeshttps://doi.org/10.1039/b926047aopenalex-snapshot
Application of molecular topology for the prediction of the reaction times and yields under solvent-free conditions
inferred← citeshttps://doi.org/10.1039/c2cc34244hopenalex-snapshot
The chemistry of four-membered aromatics
inferred← citeshttps://doi.org/10.1039/c3cp44697bopenalex-snapshot
A rapid identification of hit molecules for target proteins via physico-chemical descriptors
inferred← citeshttps://doi.org/10.1039/c3ra41435copenalex-snapshot
Testing selected optimal descriptors with artificial neural networks
inferred← citeshttps://doi.org/10.1039/c4ra06484dopenalex-snapshot
QSPR with descriptors based on averages of vertex invariants. An artificial neural network study
inferred← citeshttps://doi.org/10.1039/c7sc03628kopenalex-snapshot
Efficient prediction of reaction paths through molecular graph and reaction network analysis
inferred← citeshttps://doi.org/10.1039/d0cp05126hopenalex-snapshot
Insights into the hydrogen bond network topology of phosphoric acid and water systems
inferred← citeshttps://doi.org/10.1039/d1cp04475copenalex-snapshot
Graphical Gaussian process regression model for aqueous solvation free energy prediction of organic molecules in redox flow batteries
inferred← citeshttps://doi.org/10.1039/d5cp03949eopenalex-snapshot
Bridging classical concepts and modern advances in electrode processes: a tutorial review
inferred← citeshttps://doi.org/10.1039/d5cs00053jopenalex-snapshot
Accelerating battery innovation: AI-powered molecular discovery
inferred← citeshttps://doi.org/10.1039/d5re00170fopenalex-snapshot
Web-based graphical user interface for visualizing and analyzing chemical reaction networks
inferred← citeshttps://doi.org/10.1063/1.4897638openalex-snapshot
Ion aggregation in high salt solutions. II. Spectral graph analysis of water hydrogen-bonding network and ion aggregate structures
inferred← citeshttps://doi.org/10.1063/1.4930608openalex-snapshot
Ion aggregation in high salt solutions. IV. Graph-theoretical analyses of ion aggregate structure and water hydrogen bonding network
inferred← citeshttps://doi.org/10.1063/1.4952648openalex-snapshot
Ion aggregation in high salt solutions. V. Graph entropy analyses of ion aggregate structure and water hydrogen bonding network
inferred← citeshttps://doi.org/10.1063/5.0276043openalex-snapshot
Self-consistent equations for nonempirical tight-binding theory
inferred← citeshttps://doi.org/10.1063/5.0320687openalex-snapshot
The role of ring puckering and non-covalent interactions in the conformational chirality of 2,5-diketopiperazines with identical residues: A theoretical study
inferred← citeshttps://doi.org/10.1073/pnas.1409514111openalex-snapshot
Mesoscale molecular network formation in amorphous organic materials
inferred← citeshttps://doi.org/10.1080/00268976.2023.2189491openalex-snapshot
Estimating the physicochemical properties of antiemetics using degree-based topological descriptors
inferred← citeshttps://doi.org/10.1080/00268976.2023.2205534openalex-snapshot
Computation of degree-based topological indices for porphyrazine and tetrakis porphyrazine
inferred← citeshttps://doi.org/10.1080/09737766.2018.1453674openalex-snapshot
Scientometric analysis of research advancement in graph theory and its applications
inferred← citeshttps://doi.org/10.1080/10406638.2020.1857271openalex-snapshot
Topological Study of Polycyclic Graphite Carbon Nitride
inferred← citeshttps://doi.org/10.1080/10406638.2021.1873807openalex-snapshot
Topological Study of Hydroxychloroquine Conjugated Molecular Structure Used for Novel Coronavirus (COVID-19) Treatment
inferred← citeshttps://doi.org/10.1080/10406638.2021.1934044openalex-snapshot
Algebraic Polynomial Based Topological Study of Graphite Carbon Nitride (g-) Molecular Structure.
inferred← citeshttps://doi.org/10.1080/10406638.2021.1987934openalex-snapshot
Irregularity Indices for Certain Anti-Tumor and Anti-Covid Drugs
inferred← citeshttps://doi.org/10.1080/10406638.2021.1995011openalex-snapshot
Algebraic Polynomial Based Topological Properties of Anti-Tumor Drug; Hyaluronic Acid-Doxorubicin (HAD)
inferred← citeshttps://doi.org/10.1080/10406638.2021.1996407openalex-snapshot
Topological Co-indices of Hydroxyethyl Starch Conjugated with Hydroxychloroquine Used for COVID-19 Treatment
inferred← citeshttps://doi.org/10.1080/10406638.2022.2125540openalex-snapshot
Topological Co-Indices of Molecular Structure of Porphyrazine Network
inferred← citeshttps://doi.org/10.1080/1062936x.2015.1076890openalex-snapshot
On the history of the connectivity index: from the connectivity index to the exact solution of the protein alignment problem
inferred← citeshttps://doi.org/10.1080/17460441.2020.1770223openalex-snapshot
What place does molecular topology have in today’s drug discovery?
inferred← citeshttps://doi.org/10.1088/1742-6596/1963/1/012128openalex-snapshot
Method for Analyzing the Problem of Determining the Dynamics of Changes in the Structures of Temporal Directed Tree
inferred← citeshttps://doi.org/10.1088/2632-2153/adea0bopenalex-snapshot
Atomic orbits in molecules and materials for improving machine learning force fields
inferred← citeshttps://doi.org/10.1109/icecc.2011.6067751openalex-snapshot
Progress in general sum-connectivity index
inferred← citeshttps://doi.org/10.1109/ieeeconf44664.2019.9048904openalex-snapshot
An Efficient Algorithm for Graph Laplacian Optimization Based on Effective Resistances
inferred← citeshttps://doi.org/10.1126/sciadv.abk2341openalex-snapshot
Bayesian probabilistic assignment of chemical shifts in organic solids
inferred← citeshttps://doi.org/10.1140/epjs/s11734-026-02579-2openalex-snapshot
Graph-based computational methodologies for molecular structure–property mapping of biologically active molecules: a QSPR study of anti-osteoporosis drugs
inferred← citeshttps://doi.org/10.1142/s012918310901462xopenalex-snapshot
VISCOELASTIC PROPERTIES OF NETWORKS
inferred← citeshttps://doi.org/10.1146/annurev-matsci-070214-020823openalex-snapshot
What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery
inferred← citeshttps://doi.org/10.1146/annurev-physchem-050317-020915openalex-snapshot
Graph Theory and Ion and Molecular Aggregation in Aqueous Solutions
inferred← citeshttps://doi.org/10.1155/2013/798508openalex-snapshot
Predicting Dyspnea Inducers by Molecular Topology
inferred← citeshttps://doi.org/10.1155/2014/768515openalex-snapshot
Model for Vaccine Design by Prediction of B-Epitopes of IEDB Given Perturbations in Peptide Sequence, In Vivo Process, Experimental Techniques, and Source or Host Organisms
inferred← citeshttps://doi.org/10.1155/2020/1217567openalex-snapshot
On the Minimum Variable Connectivity Index of Unicyclic Graphs with a Given Order
inferred← citeshttps://doi.org/10.1155/2020/3139867openalex-snapshot
Optimizing Wiener and Randić Indices of Graphs
inferred← citeshttps://doi.org/10.1155/2020/3976274openalex-snapshot
Minimum Variable Connectivity Index of Trees of a Fixed Order
inferred← citeshttps://doi.org/10.1155/2020/5763218openalex-snapshot
Algebraic Connectivity and Disjoint Vertex Subsets of Graphs
inferred← citeshttps://doi.org/10.1155/2021/1593006openalex-snapshot
On the Circumference of 3-Connected Cubic Triangle-Free Plane Graphs
inferred← citeshttps://doi.org/10.1155/2021/6616056openalex-snapshot
Properties of Total Transformation Graphs for General Sum‐Connectivity Index
inferred← citeshttps://doi.org/10.1155/2022/3809806openalex-snapshot
Study of Graphene Networks and Line Graph of Graphene Networks via NM‐Polynomial and Topological Indices
inferred← citeshttps://doi.org/10.1155/2022/4809182openalex-snapshot
Omega, Sadhana, Theta, and PI Polynomials of Double Benzonoid Chain
inferred← citeshttps://doi.org/10.1155/cplx/1912298openalex-snapshot
On QSPR Modeling and SAW‐Based Ranking of Laryngeal Cancer Drugs Using Temperature‐Based Topological Indices and Support Vector Regression
inferred← citeshttps://doi.org/10.1155/cplx/2363849openalex-snapshot
Predicting Physicochemical Properties of Antibiotic Drugs via Neighborhood Degree‐Based Topological Indices and QSPR Models
inferred← citeshttps://doi.org/10.1177/16878132241290418openalex-snapshot
Exploring structural variations and topological descriptors of square-hexagonal kink chains of type T 2,2 in engineering applications
inferred← citeshttps://doi.org/10.1201/b18389-3openalex-snapshot
The Adjacency Matrix and Related Matrices
inferred← citeshttps://doi.org/10.1371/annotation/1dc83f26-8045-4b63-8a86-24c7b71a7f79openalex-snapshot
Correction: Promising Aedes aegypti Repellent Chemotypes Identified through Integrated QSAR, Virtual Screening, Synthesis, and Bioassay
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