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Systematic Identification and Classification of Three-Dimensional Activity Cliffs
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/cmdc.201100179openalex-snapshot
From Activity Cliffs to Target‐Specific Scoring Models and Pharmacophore Hypotheses
inferredcites →https://doi.org/10.1016/j.chembiol.2007.03.011openalex-snapshot
Molecular Similarity Analysis Uncovers Heterogeneous Structure-Activity Relationships and Variable Activity Landscapes
inferredcites →https://doi.org/10.1016/j.drudis.2009.04.003openalex-snapshot
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/ci2002473openalex-snapshot
From Activity Cliffs to Activity Ridges: Informative Data Structures for SAR Analysis
inferredcites →https://doi.org/10.1021/ci300033eopenalex-snapshot
Exploration of 3D Activity Cliffs on the Basis of Compound Binding Modes and Comparison of 2D and 3D Cliffs
inferredcites →https://doi.org/10.1021/ci7001473openalex-snapshot
2D Depiction of Protein−Ligand Complexes
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/ci900243aopenalex-snapshot
Structural Interpretation of Activity Cliffs Revealed by Systematic Analysis of Structure−Activity Relationships in Analog Series
inferredcites →https://doi.org/10.1021/jm0582165openalex-snapshot
Searching Techniques for Databases of Two- and Three-Dimensional Chemical Structures
inferredcites →https://doi.org/10.1021/jm100933wopenalex-snapshot
Activity Landscape Representations for Structure−Activity Relationship Analysis
inferredcites →https://doi.org/10.1021/jm201706bopenalex-snapshot
Exploring Activity Cliffs in Medicinal Chemistry
inferredcites →https://doi.org/10.1093/nar/gkl971openalex-snapshot
The worldwide Protein Data Bank (wwPDB): ensuring a single, uniform archive of PDB data
inferredcites →https://doi.org/10.1093/nar/gkl999openalex-snapshot
BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities
inferredcites →https://doi.org/10.1093/nar/gkp846openalex-snapshot
The Universal Protein Resource (UniProt) in 2010
inferredcites →https://doi.org/10.1093/nar/gkr777openalex-snapshot
ChEMBL: a large-scale bioactivity database for drug discovery
inferredcites →https://doi.org/10.1101/gr.1239303openalex-snapshot
Cytoscape: A Software Environment for Integrated Models of Biomolecular Interaction Networks
inferredcites →https://doi.org/10.1111/j.1747-0285.2011.01150.xopenalex-snapshot
Comprehensive Analysis of Single‐ and Multi‐Target Activity Cliffs Formed by Currently Available Bioactive Compounds
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/cmdc.201700628openalex-snapshot
Exploring Structure–Activity Relationships with Three‐Dimensional Matched Molecular Pairs—A Review
inferred← citeshttps://doi.org/10.1002/cmdc.201700798openalex-snapshot
Chiral Cliffs: Investigating the Influence of Chirality on Binding Affinity
inferred← citeshttps://doi.org/10.1002/minf.201600023openalex-snapshot
Advances in Activity Cliff Research
inferred← citeshttps://doi.org/10.1007/978-1-4939-8630-9_9openalex-snapshot
A Hybrid Virtual Screening Protocol Based on Binding Mode Similarity
inferred← citeshttps://doi.org/10.1007/978-3-319-56850-8_8openalex-snapshot
Quantitative Structure-Epigenetic Activity Relationships
inferred← citeshttps://doi.org/10.1007/s10822-012-9632-4openalex-snapshot
Activity cliffs in PubChem confirmatory bioassays taking inactive compounds into account
inferred← citeshttps://doi.org/10.1007/s10822-016-9918-zopenalex-snapshot
Binding mode similarity measures for ranking of docking poses: a case study on the adenosine A2A receptor
inferred← citeshttps://doi.org/10.1016/bs.apcsb.2014.06.001openalex-snapshot
The Interplay Between Molecular Modeling and Chemoinformatics to Characterize Protein–Ligand and Protein–Protein Interactions Landscapes for Drug Discovery
inferred← citeshttps://doi.org/10.1016/j.drudis.2014.02.003openalex-snapshot
Activity cliffs in drug discovery: Dr Jekyll or Mr Hyde?
inferred← citeshttps://doi.org/10.1016/j.jare.2025.04.046openalex-snapshot
AMPCliff: Quantitative definition and benchmarking of activity cliffs in antimicrobial peptides
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00745openalex-snapshot
Three-Dimensional Similarity in Molecular Docking: Prioritizing Ligand Poses on the Basis of Experimental Binding Modes
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00403openalex-snapshot
Most Ligand-Based Classification Benchmarks Reward Memorization Rather than Generalization
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b01123openalex-snapshot
Quantum Mechanical Investigation of Three-Dimensional Activity Cliffs Using the Molecules-in-Molecules Fragmentation-Based Method
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00190openalex-snapshot
Energy-Screened Many-Body Expansion for Protein–Ligand Interactions: Examining Convergence for Metalloenzymes Through Seven–Body Interactions
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01290openalex-snapshot
Predicting Activity Cliffs with Free-Energy Perturbation
inferred← citeshttps://doi.org/10.1021/acsomega.8b01188openalex-snapshot
Rationalizing the Formation of Activity Cliffs in Different Compound Data Sets
inferred← citeshttps://doi.org/10.1021/ci300288fopenalex-snapshot
Frequency of Occurrence and Potency Range Distribution of Activity Cliffs in Bioactive Compounds
inferred← citeshttps://doi.org/10.1021/ci400597dopenalex-snapshot
Prediction of Individual Compounds Forming Activity Cliffs Using Emerging Chemical Patterns
inferred← citeshttps://doi.org/10.1021/ci500742bopenalex-snapshot
Structure-Based Predictions of Activity Cliffs
inferred← citeshttps://doi.org/10.1021/jm401120gopenalex-snapshot
Recent Progress in Understanding Activity Cliffs and Their Utility in Medicinal Chemistry
inferred← citeshttps://doi.org/10.1021/jm5009264openalex-snapshot
Comprehensive Analysis of Three-Dimensional Activity Cliffs Formed by Kinase Inhibitors with Different Binding Modes and Cliff Mapping of Structural Analogues
inferred← citeshttps://doi.org/10.1039/c5ra01730kopenalex-snapshot
Identification and analysis of the currently available high-confidence three-dimensional activity cliffs
inferred← citeshttps://doi.org/10.1039/c5ra01732gopenalex-snapshot
Extension of three-dimensional activity cliff information through systematic mapping of active analogs
inferred← citeshttps://doi.org/10.1111/cbdd.12605openalex-snapshot
Identification of Interaction Hot Spots in Structures of Drug Targets on the Basis of Three‐Dimensional Activity Cliff Information
inferred← citeshttps://doi.org/10.1145/3770855.3819046openalex-snapshot
Incorporating 3D Structural Information for Activity Cliff Analysis
inferred← citeshttps://doi.org/10.1186/s13321-016-0150-6openalex-snapshot
Cheminformatics analysis of the AR agonist and antagonist datasets in PubChem
inferred← citeshttps://doi.org/10.12688/f1000research.2-199.v1openalex-snapshot
Advancing the activity cliff concept
inferred← citeshttps://doi.org/10.12688/f1000research.6661.1openalex-snapshot
Comprehensive knowledge base of two- and three-dimensional activity cliffs for medicinal and computational chemistry
inferred← citeshttps://doi.org/10.26434/chemrxiv.6969260.v1openalex-snapshot
PHoS: Persistent Homology for Virtual Screening
inferred← citeshttps://doi.org/10.3389/fddsv.2026.1899616openalex-snapshot
Do property cliffs exist? A conceptual analysis of structural changes and molecular properties
inferred← citeshttps://doi.org/10.3390/ijms15023253openalex-snapshot
Rationalization of Activity Cliffs of a Sulfonamide Inhibitor of DNA Methyltransferases with Induced-Fit Docking
inferred← citeshttps://doi.org/10.48550/arxiv.1510.02855openalex-snapshot
AtomNet: A Deep Convolutional Neural Network for Bioactivity Prediction in Structure-based Drug Discovery
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