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Exploring Uncharted Territories: Predicting Activity Cliffs in Structure–Activity Landscapes
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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/sam.10036openalex-snapshot
SPREAD—exploiting chemical features that cause differential activity behavior
inferredcites →https://doi.org/10.1021/ci025584yopenalex-snapshot
The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics
inferredcites →https://doi.org/10.1021/ci060117sopenalex-snapshot
On Outliers and Activity CliffsWhy QSAR Often Disappoints
inferredcites →https://doi.org/10.1021/ci100059qopenalex-snapshot
Molecular Scaffolds with High Propensity to Form Multi-Target Activity Cliffs
inferredcites →https://doi.org/10.1021/ci1001845openalex-snapshot
Chemical Substitutions That Introduce Activity Cliffs Across Different Compound Classes and Biological Targets
inferredcites →https://doi.org/10.1021/ci100197bopenalex-snapshot
Similarity−Potency Trees: A Method to Search for SAR Information in Compound Data Sets and Derive SAR Rules
inferredcites →https://doi.org/10.1021/ci100477mopenalex-snapshot
Design of Multitarget Activity Landscapes That Capture Hierarchical Activity Cliff Distributions
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/ci700157bopenalex-snapshot
y-Randomization and Its Variants in QSPR/QSAR
inferredcites →https://doi.org/10.1021/ci7004093openalex-snapshot
Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs
inferredcites →https://doi.org/10.1021/jm0208875openalex-snapshot
Toward a Pharmacophore for Drugs Inducing the Long QT Syndrome: Insights from a CoMFA Study of HERG K+ Channel Blockers
inferredcites →https://doi.org/10.1021/jm0303857openalex-snapshot
In-Depth Study of Tripeptide-Based α-Ketoheterocycles as Inhibitors of Thrombin. Effective Utilization of the S1‘ Subsite and Its Implications to Structure-Based Drug Design
inferredcites →https://doi.org/10.1021/jm051268+openalex-snapshot
Novel 1,3-Disubstituted 8-(1-benzyl-1H-pyrazol-4-yl) Xanthines: High Affinity and Selective A2BAdenosine Receptor Antagonists
inferredcites →https://doi.org/10.1021/jm0605233openalex-snapshot
Matched Molecular Pairs as a Guide in the Optimization of Pharmaceutical Properties; a Study of Aqueous Solubility, Plasma Protein Binding and Oral Exposure
inferredcites →https://doi.org/10.1021/jm061280hopenalex-snapshot
Discovery ofN-(4-(3-Amino-1H-indazol-4-yl)phenyl)-N‘-(2-fluoro-5-methylphenyl)urea (ABT-869), a 3-Aminoindazole-Based Orally Active Multitargeted Receptor Tyrosine Kinase Inhibitor
inferredcites →https://doi.org/10.1021/jm0705713openalex-snapshot
SAR Index: Quantifying the Nature of Structure−Activity Relationships
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/jm900107bopenalex-snapshot
Exploration of Structure−Activity Relationship Determinants in Analogue Series
inferredcites →https://doi.org/10.1214/ss/1009213726openalex-snapshot
Statistical Modeling: The Two Cultures (with comments and a rejoinder by the author)
inferredcites →https://doi.org/10.2174/138161206777585274openalex-snapshot
Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9781118783344.ch6openalex-snapshot
Maximizing the Power of a Local Model for ADMET‐Property Prediction
inferred← citeshttps://doi.org/10.1002/minf.201300016openalex-snapshot
Modelling Structure Activity Landscapes with Cliffs: a Kernel Regression‐Based Approach
inferred← citeshttps://doi.org/10.1002/minf.201400026openalex-snapshot
Exploring Activity Cliffs from a Chemoinformatics Perspective
inferred← citeshttps://doi.org/10.1002/minf.201600023openalex-snapshot
Advances in Activity Cliff Research
inferred← citeshttps://doi.org/10.1007/978-3-319-56850-8_8openalex-snapshot
Quantitative Structure-Epigenetic Activity Relationships
inferred← citeshttps://doi.org/10.1007/978-981-96-6960-8_3openalex-snapshot
CROSS: A Cross-Dimensional Representation Optimization Self-supervised Learning Framework for Activity Cliffs Prediction
inferred← citeshttps://doi.org/10.1007/s00204-015-1618-2openalex-snapshot
Toward a unifying strategy for the structure-based prediction of toxicological endpoints
inferred← citeshttps://doi.org/10.1007/s10822-020-00315-zopenalex-snapshot
Advances in exploring activity cliffs
inferred← citeshttps://doi.org/10.1007/s10822-021-00435-0openalex-snapshot
Exploiting activity cliffs for building pharmacophore models and comparison with other pharmacophore generation methods: sphingosine kinase 1 as case study
inferred← citeshttps://doi.org/10.1007/s10822-025-00721-1openalex-snapshot
Deep learning model for activity cliffs prediction: a comprehensive approach to protein kinase inhibitors
inferred← citeshttps://doi.org/10.1007/s41870-021-00737-4openalex-snapshot
PCAC: a new method for predicting compounds with activity cliff property in QSAR approach
inferred← citeshttps://doi.org/10.1016/b978-0-12-802808-7.00013-7openalex-snapshot
Computational Structure–Activity Relationship Studies of Epigenetic Target Inhibitors
inferred← citeshttps://doi.org/10.1016/j.csbj.2016.12.003openalex-snapshot
Matched Molecular Pair Analysis in Short: Algorithms, Applications and Limitations
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.2c00903openalex-snapshot
Roughness of Molecular Property Landscapes and Its Impact on Modellability
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00359openalex-snapshot
Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00188openalex-snapshot
Study of Data Set Modelability: Modelability, Rivality, and Weighted Modelability Indexes
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00313openalex-snapshot
Regression Modelability Index: A New Index for Prediction of the Modelability of Data Sets in the Development of QSAR Regression Models
inferred← citeshttps://doi.org/10.1021/ci300362xopenalex-snapshot
Scanning Structure–Activity Relationships with Structure–Activity Similarity and Related Maps: From Consensus Activity Cliffs to Selectivity Switches
inferred← citeshttps://doi.org/10.1021/ci400243eopenalex-snapshot
Conditional Probabilistic Analysis for Prediction of the Activity Landscape and Relative Compound Activities
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/ci500012nopenalex-snapshot
Quantitative Structure–Activity Relationship Models of Chemical Transformations from Matched Pairs Analyses
inferred← citeshttps://doi.org/10.1021/jm401120gopenalex-snapshot
Recent Progress in Understanding Activity Cliffs and Their Utility in Medicinal Chemistry
inferred← citeshttps://doi.org/10.1038/s41598-024-59501-wopenalex-snapshot
Protein characteristics substantially influence the propensity of activity cliffs among kinase inhibitors
inferred← citeshttps://doi.org/10.1038/s42003-025-09500-yopenalex-snapshot
Large scale compound selection guided by cell painting reveals activity cliffs and functional relationships
inferred← citeshttps://doi.org/10.1039/c4cs00351aopenalex-snapshot
Synthetic biology for the directed evolution of protein biocatalysts: navigating sequence space intelligently
inferred← citeshttps://doi.org/10.1039/c6ra26230aopenalex-snapshot
Getting SMARt in drug discovery: chemoinformatics approaches for mining structure–multiple activity relationships
inferred← citeshttps://doi.org/10.1039/d2dd00077fopenalex-snapshot
DeepAC – conditional transformer-based chemical language model for the prediction of activity cliffs formed by bioactive compounds
inferred← citeshttps://doi.org/10.1080/17460441.2018.1465926openalex-snapshot
Progress with modeling activity landscapes in drug discovery
inferred← citeshttps://doi.org/10.1093/bioinformatics/bty582openalex-snapshot
Computational analysis of kinase inhibitor selectivity using structural knowledge
inferred← citeshttps://doi.org/10.1111/cbdd.12115openalex-snapshot
Activity Cliffs: Facts or Artifacts?
inferred← citeshttps://doi.org/10.1142/9789814583220_0014openalex-snapshot
ANTI-INFECTIOUS DRUG REPURPOSING USING AN INTEGRATED CHEMICAL GENOMICS AND STRUCTURAL SYSTEMS BIOLOGY APPROACH
inferred← citeshttps://doi.org/10.1145/3770855.3819046openalex-snapshot
Incorporating 3D Structural Information for Activity Cliff Analysis
inferred← citeshttps://doi.org/10.1186/1758-2946-6-11openalex-snapshot
On the validity versus utility of activity landscapes: are all activity cliffs statistically significant?
inferred← citeshttps://doi.org/10.1186/s13321-022-00676-7openalex-snapshot
Large-scale prediction of activity cliffs using machine and deep learning methods of increasing complexity
inferred← citeshttps://doi.org/10.1186/s13321-025-00963-zopenalex-snapshot
Fifteen years of ChEMBL and its role in cheminformatics and drug discovery
inferred← citeshttps://doi.org/10.1517/17460441.2015.1073257openalex-snapshot
Activity landscape of DNA methyltransferase inhibitors bridges chemoinformatics with epigenetic drug discovery
inferred← citeshttps://doi.org/10.21203/rs.3.rs-1120840/v1openalex-snapshot
Activity Cliffs As Protein-Related Phenomenon: Investigation Using Machine Learning Against Numerous Protein Kinases
inferred← citeshttps://doi.org/10.4155/fmc.13.173openalex-snapshot
Chemoinformatic Characterization of Activity and Selectivity Switches of Antiprotozoal Compounds
inferred← citeshttps://doi.org/10.4155/fmc.15.51openalex-snapshot
Activity and Property Landscape Modeling is at the Interface of Chemoinformatics and Medicinal Chemistry
inferred← citeshttps://doi.org/10.6084/m9.figshare.26559899openalex-snapshot
Additional file 1 of Large-scale prediction of activity cliffs using machine and deep learning methods of increasing complexity
inferred← citeshttps://doi.org/10.70675/2b63c353z8184z4bbbzbfbcz9ce124edd263openalex-snapshot
New methods of multiscale chemical space analysis : visualization of structure-activity relationships and structural pattern extraction
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