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Computing Wiener-Type Indices for Virtual Combinatorial Libraries Generated from Heteroatom-Containing Building Blocks

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Outgoing claims: the papers this work cites, builds on, or argues with.

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Resistance distance
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On the Harary index for the characterization of chemical graphs
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Highly discriminating distance-based topological index
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Molecular Connectivity in Chemistry and Drug Research
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Combinatorial chemistry for the generation of molecular diversity and the discovery of bioactive leads
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Approaches to the design of combinatorial libraries
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A two-step, one-pot synthesis of diverse N-pyruvoyl amino acid derivatives using the Ugi reaction
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A widely applicable set of descriptors
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Efficient combinatorial filtering for desired molecular properties of reaction products
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The design of combinatorial libraries using properties and 3D pharmacophore fingerprints
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Multiple-Component Condensation Strategies for Combinatorial Library Synthesis
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Chemography: The Art of Navigating in Chemical Space
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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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Prediction of Polar Surface Area and Drug Transport Processes Using Simple Parameters and PLS Statistics
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QSAR Comparative Study of Wiener Descriptors for Weighted Molecular Graphs
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Correlations between chemical structure and normal boiling points of acyclic ethers, peroxides, acetals, and their sulfur analogs
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Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited
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Wiener Index Extension by Counting Even/Odd Graph Distances
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Simulation Analysis of Experimental Design Strategies for Screening Random Compounds as Potential New Drugs and Agrochemicals
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Using a Genetic Algorithm To Suggest Combinatorial Libraries
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Molecular Descriptors for Effective Classification of Biologically Active Compounds Based on Principal Component Analysis Identified by a Genetic Algorithm
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Graph-Geometric Invariants for Molecular Structures
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Cluj Matrix Invariants
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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
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DIVSEL and COMPLIB - Strategies for the Design and Comparison of Combinatorial Libraries using Pharmacophoric Descriptors
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The Effectiveness of Reactant Pools for Generating Structurally-Diverse Combinatorial Libraries
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Metric Validation and the Receptor-Relevant Subspace Concept
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Selecting Combinatorial Libraries to Optimize Diversity and Physical Properties
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Quasi-orthogonal Basis Sets of Molecular Graph Descriptors as a Chemical Diversity Measure
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Comparison of Weighting Schemes for Molecular Graph Descriptors: Application in Quantitative Structure−Retention Relationship Models for Alkylphenols in Gas−Liquid Chromatography
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Identification of Groupings of Graph Theoretical Molecular Descriptors Using a Hybrid Cluster Analysis Approach
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Prediction of Physicochemical Parameters by Atomic Contributions
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Characterization of molecular branching
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Importance of nonbonded attraction in the stereochemistry of the SN2' reaction
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Structural Determination of Paraffin Boiling Points
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Raman Spectra of Aqueous Solutions of Potassium Thiocyanate
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Correlation of Heats of Isomerization, and Differences in Heats of Vaporization of Isomers, Among the Paraffin Hydrocarbons
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An Electron Diffraction Investigation of Formic Acid Monomer
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Applications of Combinatorial Technologies to Drug Discovery. 1. Background and Peptide Combinatorial Libraries
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Applications of Combinatorial Technologies to Drug Discovery. 2. Combinatorial Organic Synthesis, Library Screening Strategies, and Future Directions
inferredcites →https://doi.org/10.1021/jm000942eopenalex-snapshot
Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties
inferredcites →https://doi.org/10.1021/jm970403iopenalex-snapshot
New Methodology for Profiling Combinatorial Libraries and Screening Sets: Cleaning Up the Design Process with HARPick
inferredcites →https://doi.org/10.1021/jm970666copenalex-snapshot
Can We Learn To Distinguish between “Drug-like” and “Nondrug-like” Molecules?
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A Scoring Scheme for Discriminating between Drugs and Nondrugs
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Designing Libraries with CNS Activity
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Statistical Molecular Design of Building Blocks for Combinatorial Chemistry
inferredcites →https://doi.org/10.1023/a:1008130001697openalex-snapshot
Property distribution of drug-related chemical databases*
inferredcites →https://doi.org/10.1023/a:1015952613760openalex-snapshot
An Electrotopological-State Index for Atoms in Molecules
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Distances and volumina for graphs
inferredcites →https://doi.org/10.1038/nbt0898-748openalex-snapshot
Computer-assisted rational design of immunosuppressive compounds
inferredcites →https://doi.org/10.1080/10629360108035368openalex-snapshot
Quantitative Structure-Property Relationships Generated with Optimizable Even/Odd Wiener Polynomial Descriptors
inferredcites →https://doi.org/10.1080/10629360108035375openalex-snapshot
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inferredcites →https://doi.org/10.1201/9781482296945openalex-snapshot
Topological Indices and Related Descriptors in QSAR and QSPR
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Vertex- and Edge-Weighted Molecular Graphs and Derived Structural Descriptors
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Matrices and Structural Descriptors Computed from Molecular Graph Distances
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The Graph Description of Chemical Structures
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Topological Index. A Newly Proposed Quantity Characterizing the Topological Nature of Structural Isomers of Saturated Hydrocarbons
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Encyclopedia of computational chemistry

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Topological Indices
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Bibliography
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ChemInform Abstract: Computing Wiener‐Type Indices for Virtual Combinatorial Libraries Generated from Heteroatom‐Containing Building Blocks.
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Retrieval by Structure from Chemical Data Bases
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Quantitative structure activity relationship analysis of aminoimidazoles as BACE-I inhibitors
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Application of graph theory: Models for prediction of carbonic anhydrase inhibitory activity of sulfonamides
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New Nordhaus-Gaddum-type results for the Kirchhoff index
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True prediction of lowest observed adverse effect levels
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Design of focused and restrained subsets from extremely large virtual libraries
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From Wiener Index to Molecules
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Efficient Exploration of Large Combinatorial Chemistry Spaces by Monomer-Based Similarity Searching
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Use of alignment-free molecular descriptors in diversity analysis and optimal sampling of molecular libraries
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Combinatorial informatics in the post-genomics era
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Predictability and prediction of lowest observed adverse effect levels in a structurally heterogeneous set of chemicals
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Computation of topological Indices using python program for chemical graph structure
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Identification of new antimalarial drugs by linear discriminant analysis and topological virtual screening
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QSAR and Docking Studies of N-hydroxy Urea Derivatives as Flap Endonuclease-1 Inhibitors
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Automated Molecular Library Generation of Proteic Fragments by Virtual Proteolysis for Molecular Modelling Studies
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Internal Test Sets Studies in a Group of Antimalarials
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Relations Between Resistance Distances of a Graph and its Complement or its Contraction
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