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Frequency of Occurrence and Potency Range Distribution of Activity Cliffs in Bioactive Compounds
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/3527603743openalex-snapshot
Chemoinformatics in Drug Discovery
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/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/ci200054uopenalex-snapshot
Single R-Group Polymorphisms (SRPs) and R-Cliffs: An Intuitive Framework for Analyzing and Visualizing Activity Cliffs in a Single Analog Series
inferredcites →https://doi.org/10.1021/ci200199uopenalex-snapshot
Large-Scale Similarity Search Profiling of ChEMBL Compound Data Sets
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/ci2004434openalex-snapshot
Assessing the Confidence Level of Public Domain Compound Activity Data and the Impact of Alternative Potency Measurements on SAR Analysis
inferredcites →https://doi.org/10.1021/ci3001138openalex-snapshot
MMP-Cliffs: Systematic Identification of Activity Cliffs on the Basis of Matched Molecular Pairs
inferredcites →https://doi.org/10.1021/ci300158vopenalex-snapshot
Systematic Identification and Classification of Three-Dimensional Activity Cliffs
inferredcites →https://doi.org/10.1021/ci300274copenalex-snapshot
Extending the Activity Cliff Concept: Structural Categorization of Activity Cliffs and Systematic Identification of Different Types of Cliffs in the ChEMBL Database
inferredcites →https://doi.org/10.1021/ci7004093openalex-snapshot
Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs
inferredcites →https://doi.org/10.1021/ci8001414openalex-snapshot
Assessing How Well a Modeling Protocol Captures a Structure−Activity Landscape
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/ci900450mopenalex-snapshot
Computationally Efficient Algorithm to Identify Matched Molecular Pairs (MMPs) in Large Data Sets
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/gkl999openalex-snapshot
BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities
inferredcites →https://doi.org/10.1093/nar/gkr777openalex-snapshot
ChEMBL: a large-scale bioactivity database for drug discovery
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
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.
inferred← citeshttps://doi.org/10.1002/minf.201600023openalex-snapshot
Advances in Activity Cliff Research
inferred← citeshttps://doi.org/10.1002/minf.201600118openalex-snapshot
Performance of Deep and Shallow Neural Networks, the Universal Approximation Theorem, Activity Cliffs, and QSAR
inferred← citeshttps://doi.org/10.1007/978-1-4939-6613-4_14openalex-snapshot
Compound Data Mining for Drug Discovery
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/s10822-015-9852-5openalex-snapshot
Comparison of bioactive chemical space networks generated using substructure- and fingerprint-based measures of molecular similarity
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.2025.104589openalex-snapshot
From obstacle to design advantage: activity cliff aware modeling for small-molecule drug discovery
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.9b01236openalex-snapshot
Systematic Exploration of Activity Cliffs Containing Privileged Substructures
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/ci300602mopenalex-snapshot
Introduction of Target Cliffs as a Concept To Identify and Describe Complex Molecular Selectivity Patterns
inferred← citeshttps://doi.org/10.1021/ci400141wopenalex-snapshot
Compound Pathway Model To Capture SAR Progression: Comparison of Activity Cliff-Dependent and -Independent Pathways
inferred← citeshttps://doi.org/10.1021/ci400288ropenalex-snapshot
Conditional Probabilities of Activity Landscape Features for Individual Compounds
inferred← citeshttps://doi.org/10.1021/ci400677bopenalex-snapshot
Large-Scale Assessment of Activity Landscape Feature Probabilities of Bioactive Compounds
inferred← citeshttps://doi.org/10.1021/ci400728ropenalex-snapshot
Composition and Topology of Activity Cliff Clusters Formed by Bioactive Compounds
inferred← citeshttps://doi.org/10.1021/jm400147jopenalex-snapshot
Do Medicinal Chemists Learn from Activity Cliffs? A Systematic Evaluation of Cliff Progression in Evolving Compound Data Sets
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/jm500577nopenalex-snapshot
Method for the Evaluation of Structure–Activity Relationship Information Associated with Coordinated Activity Cliffs
inferred← citeshttps://doi.org/10.1039/9781782623731-00120openalex-snapshot
Chemical Similarity, Shape Matching and QSAR
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/10.1208/s12248-014-9567-xopenalex-snapshot
Formation of Activity Cliffs Is Accompanied by Systematic Increases in Ligand Efficiency from Lowly to Highly Potent Compounds
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/10.2174/156802612804910304openalex-snapshot
Chemical Landscape Analysis with the Opentox Framework
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/10.4155/fmc-2018-0230openalex-snapshot
Ligand Potency – An Essential Estimator for Drug Design: Between intuition, Misinterpretation and Serendipity
inferred← citeshttps://doi.org/10.4155/fmc.13.208openalex-snapshot
Improving Data Mining Strategies for Drug Design
inferred← citeshttps://doi.org/10.4155/fmc.14.94openalex-snapshot
Evolution of the Activity Cliff Concept for Structure–Activity Relationship Analysis and Drug Discovery
inferred← citeshttps://doi.org/10.4155/fmc.15.89openalex-snapshot
Monitoring Global Growth of Activity Cliff Information over Time and Assessing Activity Cliff Frequencies and Distributions
inferred← citeshttps://doi.org/10.60084/hjas.v4i2.462openalex-snapshot
Activity Cliffs and Machine Learning Generalization in QSAR: Why Similar Molecules Remain Difficult to Predict
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