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Scaffold Explorer: An Interactive Tool for Organizing and Mining Structure−Activity Data Spanning Multiple Chemotypes
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Crystal structure of human cathepsin S
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Similarity and clustering in chemical information systems
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Pyrazole-based arylalkyne cathepsin S inhibitors. Part II: Optimization of cellular potency
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Pyrazole-based cathepsin S inhibitors with arylalkynes as P1 binding elements
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Endosomal proteolysis and MHC class II function
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Proteolysis in MHC Class II Antigen Presentation
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Specificity Determinants of Human Cathepsin S Revealed by Crystal Structures of Complexes ,
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A Specific Mechanism for Nonspecific Activation in Reporter-Gene Assays
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Definition of Templates within Combinatorial Libraries
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On Combining Recursive Partitioning and Simulated Annealing To Detect Groups of Biologically Active Compounds
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Analysis of Large Screening Data Sets via Adaptively Grown Phylogenetic-Like Trees
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Using Molecular Equivalence Numbers To Visually Explore Structural Features that Distinguish Chemical Libraries
inferredcites →https://doi.org/10.1021/ci050432zopenalex-snapshot
Structural Unit Analysis Identifies Lead Series and Facilitates Scaffold Hopping in Combinatorial Chemistry
inferredcites →https://doi.org/10.1021/ci060102uopenalex-snapshot
Learning from the Data: Mining of Large High-Throughput Screening Databases
inferredcites →https://doi.org/10.1021/ci600338xopenalex-snapshot
The Scaffold Tree − Visualization of the Scaffold Universe by Hierarchical Scaffold Classification
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Advanced Biological and Chemical Discovery (ABCD): Centralizing Discovery Knowledge in an Inherently Decentralized World
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Enhanced SAR Maps: Expanding the Data Rendering Capabilities of a Popular Medicinal Chemistry Tool
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SARANEA: A Freely Available Program To Mine Structure−Activity and Structure−Selectivity Relationship Information in Compound Data Sets
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Data Analysis of High-Throughput Screening Results: Application of Multidomain Clustering to the NCI Anti-HIV Data Set
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/jm060701sopenalex-snapshot
Identification of Selective, Nonpeptidic Nitrile Inhibitors of Cathepsin S Using the Substrate Activity Screening Method
inferredcites →https://doi.org/10.1021/jm070111+openalex-snapshot
Characterization and Optimization of Selective, Nonpeptidic Inhibitors of Cathepsin S with an Unprecedented Binding Mode
inferredcites →https://doi.org/10.1021/jm070845mopenalex-snapshot
SAR Maps: A New SAR Visualization Technique for Medicinal Chemists
inferredcites →https://doi.org/10.1021/jm9602928openalex-snapshot
The Properties of Known Drugs. 1. Molecular Frameworks
inferredcites →https://doi.org/10.1038/nchembio.187openalex-snapshot
Interactive exploration of chemical space with Scaffold Hunter
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/10.1073/pnas.0604348103openalex-snapshot
Quantitative high-throughput screening: A titration-based approach that efficiently identifies biological activities in large chemical libraries
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Proteases involved in MHC dass II antigen presentation
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The role of lysosomal proteinases in MHC class Il‐mediated antigen processing and presentation
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Hierarchical Strategy for Identifying Active Chemotype Classes in Compound Databases
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Cysteine cathepsin S as an immunomodulatory target: present and future trends
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Integrated design environment: A multi‐use platform for design idea capture, evaluation, and tracking in medicinal chemistry
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Fragment Informatics and Computational Fragment‐Based Drug Design: An Overview and Update
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Rule‐Based Classification of Chemical Structures by Scaffold
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Visual Analysis of Biological Activity Data with Scaffold Hunter
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Guided Iterative Substructure Search (GI-SSS) - A New Trick for an Old Dog
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On Exploring Structure–Activity Relationships
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Scaffold Hunter: Facilitating Drug Discovery by Visual Analysis of Chemical Space
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Knowledge discovery through chemical space networks: the case of organic electronics
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Oxygen-containing fragments in natural products
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Systematic mining of analog series with related core structures in multi-target activity space
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Peptide Scaffolds: Flexible Molecular Structures With Diverse Therapeutic Potentials
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Chemoinformatics: A view of the field and current trends in method development
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The role of computational methods in the identification of bioactive compounds
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Breaking free from chemical spreadsheets
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rdScaffoldNetwork: The Scaffold Network Implementation in RDKit
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00386openalex-snapshot
Applications of Systematic Molecular Scaffold Enumeration to Enrich Structure–Activity Relationship Information
inferred← citeshttps://doi.org/10.1021/acsomega.9b00595openalex-snapshot
Integrating the Structure–Activity Relationship Matrix Method with Molecular Grid Maps and Activity Landscape Models for Medicinal Chemistry Applications
inferred← citeshttps://doi.org/10.1021/ci200054uopenalex-snapshot
Single R-Group Polymorphisms (SRPs) and R-Cliffs: An Intuitive Framework for Analyzing and Visualizing Activity Cliffs in a Single Analog Series
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Mining for Bioactive Scaffolds with Scaffold Networks: Improved Compound Set Enrichment from Primary Screening Data
inferred← citeshttps://doi.org/10.1021/ci2001428openalex-snapshot
Scaffold Diversity of Exemplified Medicinal Chemistry Space
inferred← citeshttps://doi.org/10.1021/ci200253gopenalex-snapshot
Integrated Project Views: Decision Support Platform for Drug Discovery Project Teams
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Efficient Substructure Searching of Large Chemical Libraries: The ABCD Chemical Cartridge
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Library Enhancement through the Wisdom of Crowds
inferred← citeshttps://doi.org/10.1021/ci2004994openalex-snapshot
Activity-Aware Clustering of High Throughput Screening Data and Elucidation of Orthogonal Structure–Activity Relationships
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SAR Matrices: Automated Extraction of Information-Rich SAR Tables from Large Compound Data Sets
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Biologically Relevant Chemical Space Navigator: From Patent and Structure–Activity Relationship Analysis to Library Acquisition and Design
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Introducing the LASSO Graph for Compound Data Set Representation and Structure–Activity Relationship Analysis
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Integrating Metabolism and Toxicity Properties
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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
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Structure-based classification and ontology in chemistry
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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
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Scaffold analysis of PubChem database as background for hierarchical scaffold-based visualization
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Comparative analyses of structural features and scaffold diversity for purchasable compound libraries
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Chemoinformatics-based enumeration of chemical libraries: a tutorial
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“Molecular Anatomy”: a new multi-dimensional hierarchical scaffold analysis tool
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Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK)
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The 18th European Symposium on Quantitative Structure–Activity Relationships
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Progress in visual representations of chemical space
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Privileged Structures - Dream or Reality: Preferential Organization of Azanaphthalene Scaffold
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Automatic Identification of Analogue Series from Large Compound Data Sets: Methods and Applications
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Polypharmacology: In Silico Methods of Ligand Design and Development
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Additional file 1 of “Molecular Anatomy”: a new multi-dimensional hierarchical scaffold analysis tool
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