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Molecular Similarity and Estimation of Molecular Properties
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To correlate and predict the potential and new functions of traditional Chinese medicine formulas based on similarity indices
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ChemInform Abstract: Molecular Topology of Dendrimers
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From Chemical Graphs to 3D Molecular Modeling
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Use of Graph-Theoretic and Geometrical Molecular Descriptors in Structure-Activity Relationships
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On Characterization of 3D Molecular Structure
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Predicting Pharmacological and Toxicological Activity of Heterocyclic Compounds Using QSAR and Molecular Modeling
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Applications of Flexible Molecular Descriptors in the QSPR–QSAR Study of Heterocyclic Drugs
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Drug Design with Machine Learning
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Towards an Information Theory of Complex Networks: Statistical Methods and Applications
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Information-Theoretic Methods in Chemical Graph Theory
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A systematic chemoinformatic analysis of chemical space, scaffolds and antimicrobial activity of LpxC inhibitors
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Applications of Topological Indices in the Property/Bioactivity/Toxicity Prediction of Chemicals
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Prediction of physicochemical properties from euclidean distance methods based on electrotopological state indices
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Prediction of heteroaromatic amine mutagenicity by means of correlation weighting of atomic orbital graphs of local invariants
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Modeling of acyclic carbonyl compounds normal boiling points by correlation weighting of nearest neighboring codes
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Quantitative molecular similarity methods in the property/toxicity estimation of chemicals: a comparison of arbitrary versus tailored similarity spaces
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On application of atom pairs in drug design
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Application of nonlinear and local modeling methods for 3D QSAR study of class I antiarrhythmics
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Exploratory analysis of chemical structure, bacterial mutagenicity and rodent tumorigenicity
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Molecular similarity-based estimation of properties: a comparison of three structure spaces
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Characterization of the molecular similarity of chemicals using topological invariants
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Molecular topology of dendrimers
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c01810openalex-snapshot
Navigating Large Chemical Spaces Using Graph Theory and Integer Programming
inferred← citeshttps://doi.org/10.1021/ci000072+openalex-snapshot
Comparison of a Neural Net-Based QSAR Algorithm (PCANN) with Hologram- and Multiple Linear Regression-Based QSAR Approaches: Application to 1,4-Dihydropyridine-Based Calcium Channel Antagonists
inferred← citeshttps://doi.org/10.1021/ci000126fopenalex-snapshot
Prediction of Mutagenicity of Aromatic and Heteroaromatic Amines from Structure: A Hierarchical QSAR Approach
inferred← citeshttps://doi.org/10.1021/ci000134wopenalex-snapshot
Interpretation of Quantitative Structure−Property and −Activity Relationships
inferred← citeshttps://doi.org/10.1021/ci0499368openalex-snapshot
Prediction of Noninteractive Mixture Toxicity of Organic Compounds Based on a Fuzzy Set Method
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Integrated Decision Support for Assessing Chemical Liabilities
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A Comparative Study of Topological and Geometrical Parameters in Estimating Normal Boiling Point and Octanol/Water Partition Coefficient
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On Characterization of Chemical Structure
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Exhaustive Generation of Organic Isomers. 5. Unsaturated Optical and Geometrical Stereoisomers and a New CIP Subrule
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On the Properties of Bit String-Based Measures of Chemical Similarity
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Prediction of Complement-Inhibitory Activity of Benzamidines Using Topological and Geometric Parameters
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Predicting Blood-Brain Transport of Drugs: A Computational Approach
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A QSPR study of coronary artery disease drugs using eccentricity-based indices
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Molecular structure descriptors in the computer-aided design of biologically active compounds
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Molecular Similarity Based Estimation of Properties: A Comparison of Structure Spaces and Property Spaces
inferred← citeshttps://doi.org/10.1080/1062936021000043463openalex-snapshot
Quantitative molecular similarity analysis (QMSA) methods for property estimation: A comparison of property-based, arbitrary, and tailored similarity spaces
inferred← citeshttps://doi.org/10.1080/10629369508050153openalex-snapshot
Tolerance Space and Molecular Similarity
inferred← citeshttps://doi.org/10.1080/10629369708039122openalex-snapshot
Characterization of Molecular Structures Using Topological Indices
inferred← citeshttps://doi.org/10.1080/10629369808033259openalex-snapshot
Topological and Stereochemical Molecular Descriptors for Databases Useful in QSAR, Similarity/Dissimilarity and Drug Design
inferred← citeshttps://doi.org/10.1080/10659360600560933openalex-snapshot
Optimal neighbor selection in molecular similarity: comparison of arbitraryversustailored prediction spaces†
inferred← citeshttps://doi.org/10.1080/10659360600562202openalex-snapshot
QSAR approach for mixture toxicity prediction using independent latent descriptors and fuzzy membership functions†
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QSAR Modelling for Mutagenic Potency of Heteroaromatic Amines by Optimal SMILES‐based Descriptors
inferred← citeshttps://doi.org/10.1155/2021/9283246openalex-snapshot
Molecular Descriptor Analysis of Certain Isomeric Natural Polymers
inferred← citeshttps://doi.org/10.1201/b14139-6openalex-snapshot
Quantitative Structure–Toxicity Relationships Using Chemodescriptors and Biodescriptors
inferred← citeshttps://doi.org/10.1289/ehp.98106s61385openalex-snapshot
Approaches to developing alternative and predictive toxicology based on PBPK/PD and QSAR modeling.
inferred← citeshttps://doi.org/10.21236/ada374363openalex-snapshot
Quantitative Characterization of Molecular Similarity Spaces: Tools for Computational Toxicology
inferred← citeshttps://doi.org/10.21236/ada434129openalex-snapshot
Use of Biodescriptors and Chemodescriptors in Predictive Toxicology: A Mathematical/Computational Approach
inferred← citeshttps://doi.org/10.3390/sym14112349openalex-snapshot
The Generalized Inverse Sum Indeg Index of Some Graph Operations
inferred← citeshttps://doi.org/10.3998/ark.5550190.0007.906openalex-snapshot
Similarity methods in analog selection, property estimation and clustering of diverse chemicals
inferred← citeshttps://doi.org/10.4028/www.scientific.net/amr.816-817.1282openalex-snapshot
QSTR Studies on the Mutagenicity of Anilines
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