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Scaffold Diversity of Exemplified Medicinal Chemistry Space
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Atomic Physicochemical Parameters for Three‐Dimensional Structure‐Directed Quantitative Structure‐Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity
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Bioisosteric Replacement and Scaffold Hopping in Lead Generation and Optimization
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Scaffold Diversity Analysis of Compound Data Sets Using an Entropy‐Based Measure
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An Introduction To Chemoinformatics
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Kinase-targeted libraries: The design and synthesis of novel, potent, and selective kinase inhibitors
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Atomic physicochemical parameters for three-dimensional-structure-directed quantitative structure-activity relationships. 2. Modeling dispersive and hydrophobic interactions
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Analysis of Large Screening Data Sets via Adaptively Grown Phylogenetic-Like Trees
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Molecular Property eXplorer: A Novel Approach to Visualizing SAR Using Tree-Maps and Heatmaps
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Assessing the Scaffold Diversity of Screening Libraries
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Mining a Chemical Database for Fragment Co-occurrence: Discovery of “Chemical Clichés”
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The Scaffold Tree − Visualization of the Scaffold Universe by Hierarchical Scaffold Classification
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Clustering and Rule-Based Classifications of Chemical Structures Evaluated in the Biological Activity Space
inferredcites →https://doi.org/10.1021/ci700342hopenalex-snapshot
Scaffold Topologies. 2. Analysis of Chemical Databases
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2D Depiction of Fragment Hierarchies
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Drug Rings Database with Web Interface. A Tool for Identifying Alternative Chemical Rings in Lead Discovery Programs
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HierS: Hierarchical Scaffold Clustering Using Topological Chemical Graphs
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Ring Systems in Mutagenicity Databases
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Quest for the Rings. In Silico Exploration of Ring Universe To Identify Novel Bioactive Heteroaromatic Scaffolds
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Scaffold Explorer: An Interactive Tool for Organizing and Mining Structure−Activity Data Spanning Multiple Chemotypes
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4,5-Diarylisoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer
inferredcites →https://doi.org/10.1021/jm801098aopenalex-snapshot
Detection and Assignment of Common Scaffolds in Project Databases of Lead Molecules
inferredcites →https://doi.org/10.1021/jm9014229openalex-snapshot
Systematic Analysis of Public Domain Compound Potency Data Identifies Selective Molecular Scaffolds across Druggable Target Families
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The Properties of Known Drugs. 1. Molecular Frameworks
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Structural Diversity of Organic Chemistry. A Scaffold Analysis of the CAS Registry
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Interactive exploration of chemical space with Scaffold Hunter
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Bioactivity-guided mapping and navigation of chemical space
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Scaffold diversity of natural products: inspiration for combinatorial library design
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DrugBank: a comprehensive resource for in silico drug discovery and exploration
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Design of chemical libraries for screening
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Drug-likeness analysis of traditional Chinese medicines: 2. Characterization of scaffold architectures for drug-like compounds, non-drug-like compounds, and natural compounds from traditional Chinese medicines
inferred← citeshttps://doi.org/10.1186/s13065-015-0104-5openalex-snapshot
Lost in chemical space? Maps to support organometallic catalysis
inferred← citeshttps://doi.org/10.1186/s13321-016-0127-5openalex-snapshot
Impact of similarity threshold on the topology of molecular similarity networks and clustering outcomes
inferred← citeshttps://doi.org/10.1186/s13321-017-0212-4openalex-snapshot
Comparative analyses of structural features and scaffold diversity for purchasable compound libraries
inferred← citeshttps://doi.org/10.1186/s13321-019-0380-5openalex-snapshot
A general approach for retrosynthetic molecular core analysis
inferred← citeshttps://doi.org/10.1371/journal.pone.0120942openalex-snapshot
Capturing Nature's Diversity
inferred← citeshttps://doi.org/10.1517/17460441.2014.872624openalex-snapshot
Balancing novelty with confined chemical space in modern drug discovery
inferred← citeshttps://doi.org/10.1517/17460441.2015.1060216openalex-snapshot
Progress in visual representations of chemical space
inferred← citeshttps://doi.org/10.21203/rs.3.rs-3685339/v1openalex-snapshot
Medicinal chemistry lens on patent data in SureChEMBL
inferred← citeshttps://doi.org/10.2174/0929867330666230321103731openalex-snapshot
Exploring Scoring Function Space: Developing Computational Models for Drug Discovery
inferred← citeshttps://doi.org/10.2174/1385272826666220430145522openalex-snapshot
Synthesis of Heterocyclic Compounds Based on Isatins
inferred← citeshttps://doi.org/10.22201/fesz.23958723e.2024.652openalex-snapshot
Quimioinformática, Inteligencia Artificial y la Química de Alimentos
inferred← citeshttps://doi.org/10.26434/chemrxiv-2021-v53hlopenalex-snapshot
SynthI: a new open-source tool for synthon-based library design
inferred← citeshttps://doi.org/10.26434/chemrxiv-2024-spksfopenalex-snapshot
Chemoinformatic characterization of NAPROC-13: A database for natural product 13C-RMN dereplication
inferred← citeshttps://doi.org/10.3390/biom10111566openalex-snapshot
Cheminformatics to Characterize Pharmacologically Active Natural Products
inferred← citeshttps://doi.org/10.3390/biomedicines10092203openalex-snapshot
Novel 5-Nitrofuran-Tagged Imidazo-Fused Azines and Azoles Amenable by the Groebke–Blackburn–Bienaymé Multicomponent Reaction: Activity Profile against ESKAPE Pathogens and Mycobacteria
inferred← citeshttps://doi.org/10.3390/ijms22168418openalex-snapshot
Exploring the Effect of Structure-Based Scaffold Hopping on the Inhibition of Coxsackievirus A24v Transduction by Pentavalent N-Acetylneuraminic Acid Conjugates
inferred← citeshttps://doi.org/10.3390/ijms25031364openalex-snapshot
Techniques and Strategies in Drug Design and Discovery
inferred← citeshttps://doi.org/10.3390/ijms26052121openalex-snapshot
Therapeutic Mechanisms of Medicine Food Homology Plants in Alzheimer’s Disease: Insights from Network Pharmacology, Machine Learning, and Molecular Docking
inferred← citeshttps://doi.org/10.3390/md19100582openalex-snapshot
Application of Networking Approaches to Assess the Chemical Diversity, Biogeography, and Pharmaceutical Potential of Verongiida Natural Products
inferred← citeshttps://doi.org/10.3390/molecules21010104openalex-snapshot
Exploration of Scaffolds from Natural Products with Antiplasmodial Activities, Currently Registered Antimalarial Drugs and Public Malarial Screen Data
inferred← citeshttps://doi.org/10.3390/ph19030349openalex-snapshot
Machine Learning Exploration of Food-Derived Chemical Space for Potential Nutritional Metabolic Regulators Targeting Dipeptidyl Peptidase-4
inferred← citeshttps://doi.org/10.3390/pharmaceutics11090446openalex-snapshot
Computational Drug Repurposing Algorithm Targeting TRPA1 Calcium Channel as a Potential Therapeutic Solution for Multiple Sclerosis
inferred← citeshttps://doi.org/10.3390/pharmaceutics13122141openalex-snapshot
Large-Scale Evaluation of Collision Cross Sections to Investigate Blood-Brain Barrier Permeation of Drugs
inferred← citeshttps://doi.org/10.3390/pharmaceutics14122563openalex-snapshot
In Silico Drug Repurposing Framework Predicts Repaglinide, Agomelatine and Protokylol as TRPV1 Modulators with Analgesic Activity
inferred← citeshttps://doi.org/10.4155/fmc-2016-0095openalex-snapshot
On the Origins of Three-Dimensionality in Drug-Like Molecules
inferred← citeshttps://doi.org/10.4155/fmc.14.156openalex-snapshot
Structural Diversity and Potency Range Distribution of Scaffolds from Compounds Active Against Current Pharmaceutical Targets
inferred← citeshttps://doi.org/10.4236/cmb.2011.11002openalex-snapshot
Chemoinformatic Approaches for Inhibitors of DNA Methyltransferases: Comprehensive Characterization of Screening Libraries
inferred← citeshttps://doi.org/10.5772/54006openalex-snapshot
Use of Analytical Methods and In-silico Techniques in Public Health Research
inferred← citeshttps://doi.org/10.64898/2026.06.17.733050openalex-snapshot
Learning interpretable structural similarity from tandem mass spectra for small molecule analog discovery
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