On the public citation graph

Extending the Activity Cliff Concept: Structural Categorization of Activity Cliffs and Systematic Identification of Different Types of Cliffs in the ChEMBL Database

https://doi.org/10.1021/ci300274c
0 signed · 81 inferred · view as graph

Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.

Is this your work? Sign in with ORCID and put your name on the claims that are yours.
Claim with ORCID
Reference health. See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.
See reference health

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.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/ci0003911openalex-snapshot
Algorithm for Naming Molecular Equivalence Classes Represented by Labeled Pseudographs
inferredcites →https://doi.org/10.1021/ci060117sopenalex-snapshot
On Outliers and Activity CliffsWhy QSAR Often Disappoints
inferredcites →https://doi.org/10.1021/ci100050topenalex-snapshot
Extended-Connectivity Fingerprints
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/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/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/ci3000503openalex-snapshot
Searching for Coordinated Activity Cliffs Using Particle Swarm Optimization
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/ci7004093openalex-snapshot
Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs
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/10.1021/jm9602928openalex-snapshot
The Properties of Known Drugs. 1. Molecular Frameworks
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

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/9781119099512.ch14openalex-snapshot
Assembly of Fragment Screening Libraries
inferred← citeshttps://doi.org/10.1002/9783527665143.ch03openalex-snapshot
Scaffold Diversity in Medicinal Chemistry Space
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/cpch.27openalex-snapshot
Overview of Methods and Strategies for Conducting Virtual Small Molecule Screening
inferred← citeshttps://doi.org/10.1002/dta.1593openalex-snapshot
Predicting the activity and toxicity of new psychoactive substances: a pharmaceutical industry perspective
inferred← citeshttps://doi.org/10.1002/minf.202200049openalex-snapshot
Pharmacophore Modeling of Targets Infested with Activity Cliffs via Molecular Dynamics Simulation Coupled with QSAR and Comparison with other Pharmacophore Generation Methods: KDR as Case Study
inferred← citeshttps://doi.org/10.1002/minf.70015openalex-snapshot
Structure–Activity Relationships and Design of Focused Libraries Tailored for Staphylococcus Aureus Inhibition
inferred← citeshttps://doi.org/10.1002/wcms.1152openalex-snapshot
Chemoinformatics applications of cluster analysis
inferred← citeshttps://doi.org/10.1007/978-1-4939-7899-1_1openalex-snapshot
Molecular Descriptors for Structure–Activity Applications: A Hands-On Approach
inferred← citeshttps://doi.org/10.1007/978-3-031-04998-9_14openalex-snapshot
Polypharmacology in Predicting Drug Toxicity: Drug Promiscuity
inferred← citeshttps://doi.org/10.1007/978-3-032-10081-8_3openalex-snapshot
Cliffs in Biological Activity Landscape
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/s10822-015-9860-5openalex-snapshot
Activity, assay and target data curation and quality in the ChEMBL database
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/s11030-015-9609-zopenalex-snapshot
Activity cliffs and activity cliff generators based on chemotype-related activity landscapes
inferred← citeshttps://doi.org/10.1016/j.bmc.2016.08.004openalex-snapshot
Discovery and synthetic optimization of a novel scaffold for hydrophobic tunnel-targeted autotaxin inhibition
inferred← citeshttps://doi.org/10.1016/j.chemolab.2018.04.015openalex-snapshot
Automatic outlier sample detection based on regression analysis and repeated ensemble learning
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2025.110169openalex-snapshot
A new computational cross-structure-activity relationship (C-SAR) approach applies to a selective HDAC6 inhibitor dataset for accelerated structure development
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.scitotenv.2023.162263openalex-snapshot
Identification of activity cliffs in structure-activity landscape of androgen receptor binding chemicals
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.5b00260openalex-snapshot
Large-Scale Predictive Drug Safety: From Structural Alerts to Biological Mechanisms
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c01073openalex-snapshot
Exposing the Limitations of Molecular Machine Learning with Activity Cliffs
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00335openalex-snapshot
Turbocharging Matched Molecular Pair Analysis: Optimizing the Identification and Analysis of Pairs
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00649openalex-snapshot
Discussion on Regression Methods Based on Ensemble Learning and Applicability Domains of Linear Submodels
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/acs.jcim.8b00376openalex-snapshot
Discovering Highly Potent Molecules from an Initial Set of Inactives Using Iterative Screening
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01746openalex-snapshot
Computational Exploration of Molecular Scaffolds in Medicinal Chemistry
inferred← citeshttps://doi.org/10.1021/acsomega.3c07920openalex-snapshot
Cheminformatics Analysis of the Multitarget Structure–Activity Landscape of Environmental Chemicals Binding to Human Endocrine Receptors
inferred← citeshttps://doi.org/10.1021/acsomega.9b02221openalex-snapshot
Evolving Concept of Activity Cliffs
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/jm301916bopenalex-snapshot
Hit Identification and Optimization in Virtual Screening: Practical Recommendations Based on a Critical Literature Analysis
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/10.1021/jm5008159openalex-snapshot
Current Compound Coverage of the Kinome
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/10.1039/9781782623731-00120openalex-snapshot
Chemical Similarity, Shape Matching and QSAR
inferred← citeshttps://doi.org/10.1039/c9md00463gopenalex-snapshot
Introducing a new category of activity cliffs combining different compound similarity criteria
inferred← citeshttps://doi.org/10.1039/d3ra04452aopenalex-snapshot
Analysis of structure–activity and structure–mechanism relationships among thyroid stimulating hormone receptor binding chemicals by leveraging the ToxCast library
inferred← citeshttps://doi.org/10.1093/bioinformatics/btv256openalex-snapshot
Improving compound–protein interaction prediction by building up highly credible negative samples
inferred← citeshttps://doi.org/10.1093/nar/gkt1031openalex-snapshot
The ChEMBL bioactivity database: an update
inferred← citeshttps://doi.org/10.1101/2023.10.06.561266openalex-snapshot
Cheminformatics analysis of multi-target structure-activity landscape of environmental chemicals binding to human endocrine receptors
inferred← citeshttps://doi.org/10.1111/cbdd.13985openalex-snapshot
Systematic identification of activity cliffs with dual‐atom replacements and their rationalization on the basis of single‐atom replacement analogs and X‐ray structures
inferred← citeshttps://doi.org/10.1186/s12915-025-02389-3openalex-snapshot
MaskMol: knowledge-guided molecular image pre-training framework for activity cliffs with pixel masking
inferred← citeshttps://doi.org/10.1186/s13321-016-0130-xopenalex-snapshot
Improving chemical similarity ensemble approach in target prediction
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/10.1186/s13321-023-00708-wopenalex-snapshot
Exploring QSAR models for activity-cliff prediction
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/10.12688/f1000research.1-11.v1openalex-snapshot
Freely available compound data sets and software tools for chemoinformatics and computational medicinal chemistry applications
inferred← citeshttps://doi.org/10.12688/f1000research.2-199.v1openalex-snapshot
Advancing the activity cliff concept
inferred← citeshttps://doi.org/10.12688/f1000research.3713.1openalex-snapshot
Compound data sets and software tools for chemoinformatics and medicinal chemistry applications: update and data transfer
inferred← citeshttps://doi.org/10.1371/journal.pone.0342461openalex-snapshot
Development of DHODH inhibitors incorporating virtual screening, pharmacophore modeling, fragment-based optimization methods, ADMET, molecular docking, molecular dynamics, PCA analysis, and free energy landscape
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/10.2174/0115748936264692230921071504openalex-snapshot
Bioinformatics Perspective of Drug Repurposing
inferred← citeshttps://doi.org/10.3390/ijms222413259openalex-snapshot
Drug Discovery for Mycobacterium tuberculosis Using Structure-Based Computer-Aided Drug Design Approach
inferred← citeshttps://doi.org/10.3390/molecules25030665openalex-snapshot
In Silico Strategies in Tuberculosis Drug Discovery
inferred← citeshttps://doi.org/10.3410/f1000research.1-11.v1openalex-snapshot
Freely available compound data sets and software tools for chemoinformatics and computational medicinal chemistry applications
inferred← citeshttps://doi.org/10.4155/fmc.14.8openalex-snapshot
The Chembl Database: A Taster for Medicinal Chemists
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
Editorial review for independent work. ICSAC — the Institute for Complexity Science and Advanced Computing — runs a structured editorial panel for researchers publishing outside journals, and publishes on CiteStamp rails. Submission is free and goes through ORCID: icsacinstitute.org/submit.