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Exploration of the Topology of Chemical Spaces with Network Measures
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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QTAIM in Drug Discovery and Protein Modeling
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Transferable atom equivalent multicentered multipole expansion method
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Molecular Connectivity in Structure–activity Analysis
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Approaches to Measure Chemical Similarity – a Review
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Molecular surface electrostatic potentials in relation to noncovalent interactions in biological systems
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Graph drawing by force‐directed placement
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Novel Software Tools for Chemical Diversity
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Chemical Applications of Atomic and Molecular Electrostatic Potentials
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The Architecture of Complexity
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Molecular Similarity and Reactivity
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De novo design and synthetic accessibility
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Utilizing high throughput screening data for predictive toxicology models: protocols and application to MLSCN assays
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Structural stability and morphogenesis
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Electron density modeling of large systems using the transferable atom equivalent method
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Molecular Connectivity in Chemistry and Drug Research
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Navigating structure–activity landscapes
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QSAR and QSPR based solely on surface properties?
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Theoretical alternatives to linear solvation energy relationships
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The connectivity index 25 years after
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Chapter 8 The average local ionization energy: concepts and applications
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Modeling the Hydrogen Bond with Transferable Atom Equivalents
inferredcites →https://doi.org/10.1021/ci010132ropenalex-snapshot
Reoptimization of MDL Keys for Use in Drug Discovery
inferredcites →https://doi.org/10.1021/ci034215eopenalex-snapshot
New Molecular Descriptors Based on Local Properties at the Molecular Surface and a Boiling-Point Model Derived from Them
inferredcites →https://doi.org/10.1021/ci049714+openalex-snapshot
ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
inferredcites →https://doi.org/10.1021/ci050347ropenalex-snapshot
Scaffold Hopping Using Clique Detection Applied to Reduced Graphs
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On Outliers and Activity CliffsWhy QSAR Often Disappoints
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Maximum-Score Diversity Selection for Early Drug Discovery
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Kernel Approach to Molecular Similarity Based on Iterative Graph Similarity
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Discovery of Power-Laws in Chemical Space
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Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs
inferredcites →https://doi.org/10.1021/ci8001414openalex-snapshot
Assessing How Well a Modeling Protocol Captures a Structure−Activity Landscape
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Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable Selection
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Small-World Phenomena in Chemical Library Networks: Application to Fragment-Based Drug Discovery
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Rapid Comparison of Protein Binding Site Surfaces with Property Encoded Shape Distributions
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Binding Affinity Prediction with Property-Encoded Shape Distribution Signatures
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Evaluation and Use of BCUT Descriptors in QSAR and QSPR Studies
inferredcites →https://doi.org/10.1021/jm020155copenalex-snapshot
Do Structurally Similar Molecules Have Similar Biological Activity?
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A Shape-Based 3-D Scaffold Hopping Method and Its Application to a Bacterial Protein−Protein Interaction
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A 3D Similarity Method for Scaffold Hopping from Known Drugs or Natural Ligands to New Chemotypes
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SAR Maps: A New SAR Visualization Technique for Medicinal Chemists
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Scaffold Hopping Using Two-Dimensional Fingerprints: True Potential, Black Magic, or a Hopeless Endeavor? Guidelines for Virtual Screening
inferredcites →https://doi.org/10.1021/jm800867gopenalex-snapshot
Structure−Activity Relationship Anatomy by Network-like Similarity Graphs and Local Structure−Activity Relationship Indices
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Network biology: understanding the cell's functional organization
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Quantitative high-throughput screening: A titration-based approach that efficiently identifies biological activities in large chemical libraries
inferredcites →https://doi.org/10.1073/pnas.0705081104openalex-snapshot
Distribution of node characteristics in complex networks
inferredcites →https://doi.org/10.1093/bioinformatics/btq288openalex-snapshot
PESDserv: a server for high-throughput comparison of protein binding site surfaces
inferredcites →https://doi.org/10.1093/nar/gkp965openalex-snapshot
An overview of the PubChem BioAssay resource
inferredcites →https://doi.org/10.1093/oso/9780198551683.001.0001openalex-snapshot
Atoms in Molecules
inferredcites →https://doi.org/10.1098/rspa.2007.1823openalex-snapshot
Ultrafast shape recognition for similarity search in molecular databases
inferredcites →https://doi.org/10.1103/physreve.71.057101openalex-snapshot
Network clustering coefficient without degree-correlation biases
inferredcites →https://doi.org/10.1103/physreve.72.045105openalex-snapshot
Self-similar scale-free networks and disassortativity
inferredcites →https://doi.org/10.1103/physreve.75.046111openalex-snapshot
Exploring the assortativity-clustering space of a network’s degree sequence
inferredcites →https://doi.org/10.1103/physrevlett.100.118701openalex-snapshot
Local Structure of Directed Networks
inferredcites →https://doi.org/10.1103/physrevlett.94.018102openalex-snapshot
Scale-Free Brain Functional Networks
inferredcites →https://doi.org/10.1103/revmodphys.74.47openalex-snapshot
Statistical mechanics of complex networks
inferredcites →https://doi.org/10.1126/science.1158684openalex-snapshot
High-Quality Binary Protein Interaction Map of the Yeast Interactome Network
inferredcites →https://doi.org/10.18637/jss.v018.i05openalex-snapshot
Chemical Informatics Functionality in R
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Exploring the Role of Small Molecules in Biological Systems Using Network Approaches
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Activity Cliff Networks for Medicinal Chemistry
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Progress in the Analysis of Multiple Activity Profile of Screening Data Using Computational Approaches
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Network Measures for Chemical Library Design
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Network Measures and Spectral Graph Theory
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Introduction to Molecular Similarity and Chemical Space
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Chemical space networks: a powerful new paradigm for the description of chemical space
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Design and characterization of chemical space networks for different compound data sets
inferred← citeshttps://doi.org/10.1007/s10822-015-9852-5openalex-snapshot
Comparison of bioactive chemical space networks generated using substructure- and fingerprint-based measures of molecular similarity
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Design of chemical space networks using a Tanimoto similarity variant based upon maximum common substructures
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Design of chemical space networks on the basis of Tversky similarity
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Lessons learned from the design of chemical space networks and opportunities for new applications
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Investigation of similarity and diversity threshold networks generated from diversity-oriented and focused chemical libraries
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Investigation of chemical space networks using graph measures and random matrix theory
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PubChem applications in drug discovery: a bibliometric analysis
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Structure and dynamics of molecular networks: A novel paradigm of drug discovery
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Synthetic Framework Evolution: A Scaffold-Centric Perspective on Iterative Chemical Space Expansion
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Chemical space: limits, evolution and modelling of an object bigger than our universal library
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Graphs And Networks In Chemical And Biological Informatics: Past, Present And Future
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