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Quasi-orthogonal Basis Sets of Molecular Graph Descriptors as a Chemical Diversity Measure
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Hierarchical orthogonalization of descriptors
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Molecular Connectivity in Structure–activity Analysis
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Novel Software Tools for Chemical Diversity
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Computer generation of acyclic graphs based on local vertex invariants and topological indices. Derived canonical labelling and coding of trees and alkanes
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On the Harary index for the characterization of chemical graphs
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Design of topological indices. Part 4. Reciprocal distance matrix, related local vertex invariants and topological indices
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Encyclopedia of Computational Chemistry
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Molecular Connectivity in Chemistry and Drug Research
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Beyond Mere Diversity: Tailoring Combinatorial Libraries for Drug Discovery
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A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery. 1. A Qualitative and Quantitative Characterization of Known Drug Databases
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On the Definition of the Hyper-Wiener Index for Cycle-Containing Structures
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The Structure-Property Models Can Be Improved Using the Orthogonalized Descriptors
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Link between Orthogonal and Standard Multiple Linear Regression Models
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Design of Topological Indices. Part 10. Parameters Based on Electronegativity and Covalent Radius for the Computation of Molecular Graph Descriptors for Heteroatom-Containing Molecules
inferredcites →https://doi.org/10.1021/ci980090fopenalex-snapshot
Multivariate Regression Outperforms Several Robust Architectures of Neural Networks in QSAR Modeling
inferredcites →https://doi.org/10.1021/ci980102xopenalex-snapshot
Evaluation and Use of BCUT Descriptors in QSAR and QSPR Studies
inferredcites →https://doi.org/10.1021/ci980109eopenalex-snapshot
Molecular Diversity and Representativity in Chemical Databases
inferredcites →https://doi.org/10.1021/ci980137xopenalex-snapshot
Metric Validation and the Receptor-Relevant Subspace Concept
inferredcites →https://doi.org/10.1021/ci980161aopenalex-snapshot
A New Efficient Approach for Variable Selection Based on Multiregression: Prediction of Gas Chromatographic Retention Times and Response Factors
inferredcites →https://doi.org/10.1021/ja00168a019openalex-snapshot
Atomic polarizability and electronegativity
inferredcites →https://doi.org/10.1021/ja00168a020openalex-snapshot
Ab initio IGLO studies of the conformational dependencies of .alpha.-, .beta.-, and .gamma.-substituent effects in the carbon-13 NMR spectra of aliphatic and alicyclic hydrocarbons
inferredcites →https://doi.org/10.1021/ja00856a001openalex-snapshot
Characterization of molecular branching
inferredcites →https://doi.org/10.1021/ja00856a002openalex-snapshot
Importance of nonbonded attraction in the stereochemistry of the SN2' reaction
inferredcites →https://doi.org/10.1021/jm00009a003openalex-snapshot
Measuring Diversity: Experimental Design of Combinatorial Libraries for Drug Discovery
inferredcites →https://doi.org/10.1038/nbt0898-748openalex-snapshot
Computer-assisted rational design of immunosuppressive compounds
inferredcites →https://doi.org/10.1080/10629369708039125openalex-snapshot
Molecular Graph Matrices and Derived Structural Descriptors
inferredcites →https://doi.org/10.1201/9781482296945openalex-snapshot
Topological Indices and Related Descriptors in QSAR and QSPR
inferredcites →https://doi.org/10.1201/9781482296945-10openalex-snapshot
Vertex- and Edge-Weighted Molecular Graphs and Derived Structural Descriptors
inferredcites →https://doi.org/10.1201/9781482296945-11openalex-snapshot
Matrices and Structural Descriptors Computed from Molecular Graph Distances
inferredcites →https://doi.org/10.1201/9781482296945-8openalex-snapshot
Historical Development of Topological Indices
inferredcites →https://doi.org/10.1201/9781482296945-9openalex-snapshot
The Graph Description of Chemical Structures
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Software for chemical diversity in the context of accelerated drug discovery
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Molecular similarity and diversity in chemoinformatics: From theory to applications
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QSAR for dihydrofolate reductase inhibitors with molecular graph structural descriptors
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QSAR Comparative Study of Wiener Descriptors for Weighted Molecular Graphs
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Wiener Index Extension by Counting Even/Odd Graph Distances
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Estimation of Molecular Similarity Based on 4D-QSAR Analysis: Formalism and Validation
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Computing Wiener-Type Indices for Virtual Combinatorial Libraries Generated from Heteroatom-Containing Building Blocks
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An Integrated SOM-Fuzzy ARTMAP Neural System for the Evaluation of Toxicity
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Orthogonalization of Block Variables by Subspace-Projection for Quantitative Structure Property Relationship (QSPR) Research
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Mold2, Molecular Descriptors from 2D Structures for Chemoinformatics and Toxicoinformatics
inferred← citeshttps://doi.org/10.1021/ci990149yopenalex-snapshot
Identification of Groupings of Graph Theoretical Molecular Descriptors Using a Hybrid Cluster Analysis Approach
inferred← citeshttps://doi.org/10.1021/co400088popenalex-snapshot
Relative Eccentric Distance Sum/Product Indices for QSAR/QSPR: Development, Evaluation, and Application
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Quantitative Structure-Property Relationships Generated with Optimizable Even/Odd Wiener Polynomial Descriptors
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Virtual screening and zebrafish models in tandem, for drug discovery and development
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Topochemical Models for Prediction of Telomerase Inhibitory Activity of Flavonoids
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TOPOLOGICAL MODELS FOR THE PREDICTION OF NEUTRAL ENDOPEPTIDASE AND ANGIOTENSIN-CONVERTING ENZYME INHIBITORY ACTIVITY OF MERCAPTOACYLDIPEPTIDES
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Statistical Space for Multivariate Correlations
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Introducing Spectral Structure Activity Relationship (S-SAR) Analysis. Application to Ecotoxicology
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Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches
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Centrality Measures in QSPR Modelling of Antiviral Compounds for COVID-19
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