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Chemical Database Mining through Entropy-Based Molecular Similarity Assessment of Randomly Generated Structural Fragment Populations
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening
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Cascade Reactions in Quantitative Solid-State Syntheses
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A Mathematical Theory of Communication
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Selected Concepts and Investigations in Compound Classification, Molecular Descriptor Analysis, and Virtual Screening
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Differential Shannon Entropy as a Sensitive Measure of Differences in Database Variability of Molecular Descriptors
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Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins
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A Discussion of Measures of Enrichment in Virtual Screening: Comparing the Information Content of Descriptors with Increasing Levels of Sophistication
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Assessment of Molecular Similarity from the Analysis of Randomly Generated Structural Fragment Populations
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RECAPRetrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry
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Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular Descriptors
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De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks
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Integration of virtual and high-throughput screening
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/chin.200715214openalex-snapshot
Chemical Database Mining Through Entropy‐Based Molecular Similarity Assessment of Randomly Generated Structural Fragment Populations.
inferred← citeshttps://doi.org/10.1002/cmdc.200700199openalex-snapshot
Similarity Searching using Compound Class‐Specific Combinations of Substructures Found in Randomly Generated Molecular Fragment Populations
inferred← citeshttps://doi.org/10.1002/med.21255openalex-snapshot
Fragment Informatics and Computational Fragment‐Based Drug Design: An Overview and Update
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Lead Discovery Using Virtual Screening
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Computational Fragment-Based Drug Design
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Fragment Descriptors in Structure–Property Modeling and Virtual Screening
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Data mining using template-based molecular docking on tetrahydroimidazo-[4,5,1-jk][1,4]-benzodiazepinone (TIBO) derivatives as HIV-1RT inhibitors
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The chemist’s concept of molecular structure
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Distribution of randomly generated activity class characteristic substructures in diverse active and database compounds
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Correlation and uncorrelation between hyphenated chromatographic data with chemometric tools
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Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches
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Core Trees and Consensus Fragment Sequences for Molecular Representation and Similarity Analysis
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Topological Fragment Index for the Analysis of Molecular Substructures and Their Topological Environment in Active Compounds
inferred← citeshttps://doi.org/10.1021/ci8003896openalex-snapshot
Substructure Mining of GPCR Ligands Reveals Activity-Class Specific Functional Groups in an Unbiased Manner
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Development of a Novel Virtual Screening Cascade Protocol to Identify Potential Trypanothione Reductase Inhibitors
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Fragment Descriptors in SAR/QSAR/QSPR Studies, Molecular Similarity Analysis and in Virtual Screening
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Developing the Applicability Domain of In Silico Models: Relevance, Importance and Methods
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Current status and prospects of computational resources for natural product dereplication: a review
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InertDB as a generative AI-expanded resource of biologically inactive small molecules from PubChem
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Unlocking the Potential of Clustering and Classification Approaches: Navigating Supervised and Unsupervised Chemical Similarity
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Privileged Structures - Dream or Reality: Preferential Organization of Azanaphthalene Scaffold
inferred← citeshttps://doi.org/10.2174/9781608057450113010005openalex-snapshot
Building a Chemical Space Based on Fragment Descriptors
inferred← citeshttps://doi.org/10.4155/fmc.10.277openalex-snapshot
Computational Medicinal Chemistry in Fragment-Based Drug Discovery: What, How and When
inferred← citeshttps://doi.org/10.4155/fmc.11.3openalex-snapshot
Graph-Based Similarity Concepts in Virtual Screening
inferred← citeshttps://doi.org/10.6026/97320630008498openalex-snapshot
An alphabetic code based atomic level molecular similarity search in databases
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