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From Activity Cliffs to Activity Ridges: Informative Data Structures for SAR Analysis

https://doi.org/10.1021/ci2002473
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What this work says

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

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Elements of Information Theory
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Chemoinformatics in Drug Discovery
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Navigating structure–activity landscapes
inferredcites →https://doi.org/10.1021/ci060117sopenalex-snapshot
On Outliers and Activity CliffsWhy QSAR Often Disappoints
inferredcites →https://doi.org/10.1021/ci100091eopenalex-snapshot
Rationalizing Three-Dimensional Activity Landscapes and the Influence of Molecular Representations on Landscape Topology and the Formation of Activity Cliffs
inferredcites →https://doi.org/10.1021/ci7004093openalex-snapshot
Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs
inferredcites →https://doi.org/10.1021/ci800379qopenalex-snapshot
Characterization of Activity Landscapes Using 2D and 3D Similarity Methods: Consensus Activity Cliffs
inferredcites →https://doi.org/10.1021/jm0705713openalex-snapshot
SAR Index: Quantifying the Nature of Structure−Activity Relationships
inferredcites →https://doi.org/10.1021/jm100933wopenalex-snapshot
Activity Landscape Representations for Structure−Activity Relationship Analysis
inferredcites →https://doi.org/10.1021/jm800867gopenalex-snapshot
Structure−Activity Relationship Anatomy by Network-like Similarity Graphs and Local Structure−Activity Relationship Indices
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The Properties of Known Drugs. 1. Molecular Frameworks
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BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities
inferredcites →https://doi.org/10.4155/fmc.09.41openalex-snapshot
Systematic Computational Analysis of Structure–Activity Relationships: Concepts, Challenges and Recent Advances

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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Regression Modelability Index: A New Index for Prediction of the Modelability of Data Sets in the Development of QSAR Regression Models
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“Magic Chloro”: Profound Effects of the Chlorine Atom in Drug Discovery
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Computational Exploration of Molecular Scaffolds in Medicinal Chemistry
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Rationalizing the Formation of Activity Cliffs in Different Compound Data Sets
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Using Machine Learning To Inform Decisions in Drug Discovery: An Industry Perspective
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Rethinking Molecular Similarity: Comparing Compounds on the Basis of Biological Activity
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Exploration of 3D Activity Cliffs on the Basis of Compound Binding Modes and Comparison of 2D and 3D Cliffs
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Exploring Uncharted Territories: Predicting Activity Cliffs in Structure–Activity Landscapes
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Searching for Coordinated Activity Cliffs Using Particle Swarm Optimization
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Frequency of Occurrence and Potency Range Distribution of Activity Cliffs in Bioactive Compounds
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Prediction of Activity Cliffs Using Support Vector Machines
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Identification of Multitarget Activity Ridges in High-Dimensional Bioactivity Spaces
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Compound Pathway Model To Capture SAR Progression: Comparison of Activity Cliff-Dependent and -Independent Pathways
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Composition and Topology of Activity Cliff Clusters Formed by Bioactive Compounds
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Structure-Based Predictions of Activity Cliffs
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Recent Progress in Understanding Activity Cliffs and Their Utility in Medicinal Chemistry
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Method for the Evaluation of Structure–Activity Relationship Information Associated with Coordinated Activity Cliffs
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Protein characteristics substantially influence the propensity of activity cliffs among kinase inhibitors
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Incorporating 3D Structural Information for Activity Cliff Analysis
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Prioritization of anti-malarial hits from nature: chemo-informatic profiling of natural products with in vitro antiplasmodial activities and currently registered anti-malarial drugs
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Modeling of activity landscapes for drug discovery
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Activity Cliffs As Protein-Related Phenomenon: Investigation Using Machine Learning Against Numerous Protein Kinases
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Towards Arginase Inhibition: Hybrid SAR Protocol for Property Mapping of Chlorinated N-arylcinnamamides
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Additional file 1 of “Molecular Anatomy”: a new multi-dimensional hierarchical scaffold analysis tool
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