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Structural Interpretation of Activity Cliffs Revealed by Systematic Analysis of Structure−Activity Relationships in Analog Series
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1016/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/jm030303eopenalex-snapshot
Discovery and Evaluation of Potent P1 Aryl Heterocycle-Based Thrombin Inhibitors
inferredcites →https://doi.org/10.1021/jm0705713openalex-snapshot
SAR Index: Quantifying the Nature of Structure−Activity Relationships
inferredcites →https://doi.org/10.1021/jm900107bopenalex-snapshot
Exploration of Structure−Activity Relationship Determinants in Analogue Series
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/10.1126/science.1096361openalex-snapshot
The Many Roles of Computation in Drug Discovery
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.
inferred← citeshttps://doi.org/10.1002/9781118618110.ch16openalex-snapshot
Structure–Activity Relationship Data Analysis: Activity Landscapes and Activity Cliffs
inferred← citeshttps://doi.org/10.1002/9781118742785.ch8openalex-snapshot
CHEMOINFORMATICS IN LEAD OPTIMIZATION
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Neighborhood‐Preserving Visualization of Adaptive Structure–Activity Landscapes: Application to Drug Discovery
inferred← citeshttps://doi.org/10.1002/anie.201105156openalex-snapshot
Neighborhood‐Preserving Visualization of Adaptive Structure–Activity Landscapes: Application to Drug Discovery
inferred← citeshttps://doi.org/10.1002/cmdc.200900300openalex-snapshot
From Structure–Activity to Structure–Selectivity Relationships: Quantitative Assessment, Selectivity Cliffs, and Key Compounds
inferred← citeshttps://doi.org/10.1002/cmdc.201100179openalex-snapshot
From Activity Cliffs to Target‐Specific Scoring Models and Pharmacophore Hypotheses
inferred← citeshttps://doi.org/10.1002/minf.201100147openalex-snapshot
From Virtual Screening to Bioactive Compounds by Visualizing and Clustering of Chemical Space
inferred← citeshttps://doi.org/10.1002/wcms.1087openalex-snapshot
Exploring structure–activity data using the landscape paradigm
inferred← citeshttps://doi.org/10.1007/978-1-0716-0150-1_3openalex-snapshot
Best Practices for Constructing Reproducible QSAR Models
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Combinatorial Library Design from Reagent Pharmacophore Fingerprints
inferred← citeshttps://doi.org/10.1007/978-1-62703-342-8_6openalex-snapshot
On Exploring Structure–Activity Relationships
inferred← citeshttps://doi.org/10.1007/978-3-319-27282-5_37openalex-snapshot
Predictive QSAR Modeling: Methods and Applications in Drug Discovery and Chemical Risk Assessment
inferred← citeshttps://doi.org/10.1007/978-94-007-0711-5_37openalex-snapshot
Predictive QSAR Modeling: Methods and Applications in Drug Discovery and Chemical Risk Assessment
inferred← citeshttps://doi.org/10.1007/978-94-007-6169-8_37-2openalex-snapshot
Predictive QSAR Modeling: Methods and Applications in Drug Discovery and Chemical Risk Assessment
inferred← citeshttps://doi.org/10.1007/978-94-007-6169-8_37-3openalex-snapshot
Predictive QSAR Modeling: Methods and Applications in Drug Discovery and Chemical Risk Assessment
inferred← citeshttps://doi.org/10.1007/s00044-012-0418-yopenalex-snapshot
Activity landscape analysis, CoMFA and CoMSIA studies of pyrazole CB1 antagonists
inferred← citeshttps://doi.org/10.1007/s10910-012-0117-4openalex-snapshot
Statistical properties of spectra of chloronaphthalenes
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.drudis.2022.07.004openalex-snapshot
Harnessing systematic protein–ligand interaction fingerprints for drug discovery
inferred← citeshttps://doi.org/10.1016/j.drudis.2025.104472openalex-snapshot
Disruptions in bioactivity driven by dose: a challenge for drug discovery
inferred← citeshttps://doi.org/10.1016/j.ejmech.2011.05.016openalex-snapshot
Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) of some benzimidazole derivatives with trichomonicidal activity
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.5c00506openalex-snapshot
iCliff Taylor’s Version: Robust and Efficient Activity Cliff Determination
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00709openalex-snapshot
Matched Molecular Series: Measuring SAR Similarity
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
inferred← citeshttps://doi.org/10.1021/ci200240eopenalex-snapshot
Virtual Libraries of Tetrapyrrole Macrocycles. Combinatorics, Isomers, Product Distributions, and Data Mining
inferred← citeshttps://doi.org/10.1021/ci2004434openalex-snapshot
Assessing the Confidence Level of Public Domain Compound Activity Data and the Impact of Alternative Potency Measurements on SAR Analysis
inferred← citeshttps://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
inferred← citeshttps://doi.org/10.1021/ci300158vopenalex-snapshot
Systematic Identification and Classification of Three-Dimensional Activity Cliffs
inferred← citeshttps://doi.org/10.1021/ci400106gopenalex-snapshot
Do Not Hesitate to Use Tversky—and Other Hints for Successful Active Analogue Searches with Feature Count Descriptors
inferred← citeshttps://doi.org/10.1021/jm201706bopenalex-snapshot
Exploring Activity Cliffs in Medicinal Chemistry
inferred← citeshttps://doi.org/10.1021/jm3003069openalex-snapshot
Identifying Novel Adenosine Receptor Ligands by Simultaneous Proteochemometric Modeling of Rat and Human Bioactivity Data
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/d5sc04919aopenalex-snapshot
Structure–activity relationships can be directly extracted from high-throughput crystallographic evaluation of fragment elaborations in crude reaction mixtures
inferred← citeshttps://doi.org/10.1128/aac.01925-20openalex-snapshot
Physicochemical and Structural Parameters Contributing to the Antibacterial Activity and Efflux Susceptibility of Small-Molecule Inhibitors of Escherichia coli
inferred← citeshttps://doi.org/10.1371/journal.pone.0027518openalex-snapshot
Which Compound to Select in Lead Optimization? Prospectively Validated Proteochemometric Models Guide Preclinical Development
inferred← citeshttps://doi.org/10.1517/17460441.2010.492827openalex-snapshot
Advances in computational methods to predict the biological activity of compounds
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