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Similarity−Potency Trees: A Method to Search for SAR Information in Compound Data Sets and Derive SAR Rules

https://doi.org/10.1021/ci100197b
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Systematic Extraction of Structure–Activity Relationship Information from Biological Screening Data
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Visual exploration of structure–activity relationship using maximum common framework
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Navigating structure–activity landscapes
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QSAR and 3D QSAR in drug design Part 1: methodology
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Visual exploration of HTS databases: bridging the gap between chemistry and biology
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LeadScope: Software for Exploring Large Sets of Screening Data
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Database Clustering with a Combination of Fingerprint and Maximum Common Substructure Methods
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On Outliers and Activity CliffsWhy QSAR Often Disappoints
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Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs
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Toward an Improved Clustering of Large Data Sets Using Maximum Common Substructures and Topological Fingerprints
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Enhanced SAR Maps: Expanding the Data Rendering Capabilities of a Popular Medicinal Chemistry Tool
inferredcites →https://doi.org/10.1021/ci9800211openalex-snapshot
Chemical Similarity Searching
inferredcites →https://doi.org/10.1021/ci9903049openalex-snapshot
Analysis of a Large Structure/Biological Activity Data Set Using Recursive Partitioning
inferredcites →https://doi.org/10.1021/jm049032dopenalex-snapshot
HierS: Hierarchical Scaffold Clustering Using Topological Chemical Graphs
inferredcites →https://doi.org/10.1021/jm0705713openalex-snapshot
SAR Index: Quantifying the Nature of Structure−Activity Relationships
inferredcites →https://doi.org/10.1021/jm070845mopenalex-snapshot
SAR Maps: A New SAR Visualization Technique for Medicinal Chemists
inferredcites →https://doi.org/10.1021/jm800867gopenalex-snapshot
Structure−Activity Relationship Anatomy by Network-like Similarity Graphs and Local Structure−Activity Relationship Indices
inferredcites →https://doi.org/10.1021/jm8014102openalex-snapshot
Elucidation of Structure−Activity Relationship Pathways in Biological Screening Data
inferredcites →https://doi.org/10.1023/a:1027221424359openalex-snapshot
Similarity and Dissimilarity: A Medicinal Chemist's View
inferredcites →https://doi.org/10.1038/nbt1186openalex-snapshot
Statistical practice in high-throughput screening data analysis
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Hierarchical Grouping to Optimize an Objective Function
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BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities
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Evaluating Real-Life High-Throughput Screening Data
inferredcites →https://doi.org/10.1177/1087057105281365openalex-snapshot
Using Extended-Connectivity Fingerprints with Laplacian-Modified Bayesian Analysis in High-Throughput Screening Follow-Up
inferredcites →https://doi.org/10.1385/1-59259-802-1:131openalex-snapshot
Methods for Applying the Quantitative Structure-Activity Relationship Paradigm

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Structure–Activity Relationship Data Analysis: Activity Landscapes and Activity Cliffs
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Structure‐Based Discovery of Allosteric Modulators of Two Related Class B G‐Protein‐Coupled Receptors
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Activity Landscapes, Information Theory, and Structure – Activity Relationships
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Visual Analysis of Biological Activity Data with Scaffold Hunter
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Quantitative Structure-Epigenetic Activity Relationships
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Impact of distance-based metric learning on classification and visualization model performance and structure–activity landscapes
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Three-Dimensional Activity Landscape Models of Different Design and Their Application to Compound Mapping and Potency Prediction
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Fragment-Based Discovery of Subtype-Selective Adenosine Receptor Ligands from Homology Models
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Discovery of Novel Trypanosoma brucei Phosphodiesterase B1 Inhibitors by Virtual Screening against the Unliganded TbrPDEB1 Crystal Structure
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AnalogExplorer: A New Method for Graphical Analysis of Analog Series and Associated Structure–Activity Relationship Information
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Extracting SAR Information from a Large Collection of Anti-Malarial Screening Hits by NSG-SPT Analysis
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Identification of Histamine H3 Receptor Ligands Using a New Crystal Structure Fragment-based Method
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Comparison of two- and three-dimensional activity landscape representations for different compound data sets
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Comparative Docking to Distinct G Protein–Coupled Receptor Conformations Exclusively Yields Ligands with Agonist Efficacy
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