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Scaffold Topologies. 2. Analysis of Chemical Databases
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Exhaustive enumeration of molecular substructures
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WOMBAT and WOMBAT‐PK: Bioactivity Databases for Lead and Drug Discovery
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Virtual Exploration of the Small‐Molecule Chemical Universe below 160 Daltons
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Finding drug candidates in virtual and lost/emerging chemistry
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National Center for Biotechnology Information
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Design of topological indices. Part 4. Reciprocal distance matrix, related local vertex invariants and topological indices
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Topological indices for molecular fragments and new graph invariants
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A new approach for devising local graph invariants: Derived topological indices with low degeneracy and good correlation ability
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Distribution of Molecular Scaffolds and R-Groups Isolated from Large Compound Databases
inferredcites →https://doi.org/10.1016/s0040-4020(01)96671-2openalex-snapshot
Topological stereochemistry
inferredcites →https://doi.org/10.1016/s1367-5931(02)00329-0openalex-snapshot
Chemical space navigation in lead discovery
inferredcites →https://doi.org/10.1021/cc0000388openalex-snapshot
Chemography: The Art of Navigating in Chemical Space
inferredcites →https://doi.org/10.1021/ci000144xopenalex-snapshot
Exploring Chemical Rings in a Simple Topological-Descriptor Space
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SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
inferredcites →https://doi.org/10.1021/ci0200467openalex-snapshot
Property Distributions: Differences between Drugs, Natural Products, and Molecules from Combinatorial Chemistry
inferredcites →https://doi.org/10.1021/ci030405dopenalex-snapshot
Counterexamples in Chemical Ring Perception
inferredcites →https://doi.org/10.1021/ci600423uopenalex-snapshot
Virtual Exploration of the Chemical Universe up to 11 Atoms of C, N, O, F: Assembly of 26.4 Million Structures (110.9 Million Stereoisomers) and Analysis for New Ring Systems, Stereochemistry, Physicochemical Properties, Compound Classes, and Drug Discovery
inferredcites →https://doi.org/10.1021/jm0300429openalex-snapshot
Drug Rings Database with Web Interface. A Tool for Identifying Alternative Chemical Rings in Lead Discovery Programs
inferredcites →https://doi.org/10.1021/jm049032dopenalex-snapshot
HierS: Hierarchical Scaffold Clustering Using Topological Chemical Graphs
inferredcites →https://doi.org/10.1021/jm9602928openalex-snapshot
The Properties of Known Drugs. 1. Molecular Frameworks
inferredcites →https://doi.org/10.1073/pnas.0503647102openalex-snapshot
Charting biologically relevant chemical space: A structural classification of natural products (SCONP)
inferredcites →https://doi.org/10.1351/pac199971030531openalex-snapshot
Extension and revision of the nomenclature for spiro compounds
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Chemoinformatic Characterization of the Chemical Space and Molecular Diversity of Compound Libraries
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Scaffold Diversity in Medicinal Chemistry Space
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Coping with Combinatorial Space in Molecular Design
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Lead Generation Based on Compound Collection Screening
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ChemInform Abstract: Scaffold Topologies. Part 2. Analysis of Chemical Databases.
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Chemoinformatics as a Theoretical Chemistry Discipline
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Scaffold Diversity Analysis of Compound Data Sets Using an Entropy‐Based Measure
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How to Prepare a Compound Collection Prior to Virtual Screening
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The Scaffold Tree: An Efficient Navigation in the Scaffold Universe
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Compound Collection Preparation for Virtual Screening
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Modelling Highly Symmetrical Molecules: Linking Ontologies and Graphs
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Ring system-based chemical graph generation for de novo molecular design
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Scaffold Flatness: Reversing the Trend
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Topical Chemical Space Relation to Biological Space
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Graph mining: procedure, application to drug discovery and recent advances
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Exploration of Ultralarge Compound Collections for Drug Discovery
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Incorporating Anionic Ligands in Chemical Space Exploration with New Ligand Additivity Relationships
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Mapping of Drug-like Chemical Universe with Reduced Complexity Molecular Frameworks
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Virtual Exploration of the Ring Systems Chemical Universe
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In Silico Design and Analysis of a Kinase-Focused Combinatorial Library Considering Diversity and Quality
inferred← citeshttps://doi.org/10.1021/acs.joc.9b02111openalex-snapshot
Recent Changes in the Scaffold Diversity of Organic Chemistry As Seen in the CAS Registry
inferred← citeshttps://doi.org/10.1021/ci2001428openalex-snapshot
Scaffold Diversity of Exemplified Medicinal Chemistry Space
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Lessons Learned from Molecular Scaffold Analysis
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Novel Scaffold Fingerprint (SFP): Applications in Scaffold Hopping and Scaffold-Based Selection of Diverse Compounds
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Scaffold Topologies. 1. Exhaustive Enumeration up to Eight Rings
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Exploring Chemical Space for Drug Discovery Using the Chemical Universe Database
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Stochastic Voyages into Uncharted Chemical Space Produce a Representative Library of All Possible Drug-Like Compounds
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Novel Chemical Space Exploration via Natural Products
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Quantifying biogenic bias in screening libraries
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inferred← citeshttps://doi.org/10.1039/c1cc15704copenalex-snapshot
Expanding the accessible chemical space by solid phase synthesis of bicyclic homodetic peptides
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Following Ramachandran: exit vector plots (EVP) as a tool to navigate chemical space covered by 3D bifunctional scaffolds. The case of cycloalkanes
inferred← citeshttps://doi.org/10.1039/c9me00069kopenalex-snapshot
Enumeration of de novo inorganic complexes for chemical discovery and machine learning
inferred← citeshttps://doi.org/10.1063/5.0125700openalex-snapshot
Ligand additivity relationships enable efficient exploration of transition metal chemical space
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Docking for fragment inhibitors of AmpC β-lactamase
inferred← citeshttps://doi.org/10.1186/s13321-016-0186-7openalex-snapshot
Scaffold analysis of PubChem database as background for hierarchical scaffold-based visualization
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A Two-Step Target Binding and Selectivity Support Vector Machines Approach for Virtual Screening of Dopamine Receptor Subtype-Selective Ligands
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Exploiting PubChem for virtual screening
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Report on an NIH Workshop on Ultralarge Chemistry Databases
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Report on an NIH Workshop on Ultralarge Chemistry Databases
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