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Quantifying the Fingerprint Descriptor Dependence of Structure–Activity Relationship Information on a Large Scale
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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/(sici)1521-3773(19991004)38:19<2894::aid-anie2894>3.0.co;2-fopenalex-snapshot
“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening
inferredcites →https://doi.org/10.1002/cmdc.200900300openalex-snapshot
From Structure–Activity to Structure–Selectivity Relationships: Quantitative Assessment, Selectivity Cliffs, and Key Compounds
inferredcites →https://doi.org/10.1016/b978-0-12-374194-3.x0001-7openalex-snapshot
The Practice of Medicinal Chemistry
inferredcites →https://doi.org/10.1016/j.drudis.2007.01.011openalex-snapshot
Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches
inferredcites →https://doi.org/10.1016/j.drudis.2010.06.004openalex-snapshot
Data structures and computational tools for the extraction of SAR information from large compound sets
inferredcites →https://doi.org/10.1021/ci060117sopenalex-snapshot
On Outliers and Activity CliffsWhy QSAR Often Disappoints
inferredcites →https://doi.org/10.1021/ci7004093openalex-snapshot
Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs
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/jm0582165openalex-snapshot
Searching Techniques for Databases of Two- and Three-Dimensional Chemical Structures
inferredcites →https://doi.org/10.1021/jm0705713openalex-snapshot
SAR Index: Quantifying the Nature of Structure−Activity Relationships
inferredcites →https://doi.org/10.1021/jm100492zopenalex-snapshot
Scaffold Hopping Using Two-Dimensional Fingerprints: True Potential, Black Magic, or a Hopeless Endeavor? Guidelines for Virtual Screening
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/jm800867gopenalex-snapshot
Structure−Activity Relationship Anatomy by Network-like Similarity Graphs and Local Structure−Activity Relationship Indices
inferredcites →https://doi.org/10.1023/a:1027221424359openalex-snapshot
Similarity and Dissimilarity: A Medicinal Chemist's View
inferredcites →https://doi.org/10.1093/nar/gkr777openalex-snapshot
ChEMBL: a large-scale bioactivity database for drug discovery
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/10.1007/s10822-019-00228-6openalex-snapshot
Network-based piecewise linear regression for QSAR modelling
inferred← citeshttps://doi.org/10.1016/j.aichem.2024.100077openalex-snapshot
Molecular similarity: Theory, applications, and perspectives
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.imu.2020.100303openalex-snapshot
Cluster analysis to identify prominent patterns of anti-hypertensives: A three-tiered unsupervised learning approach
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00347openalex-snapshot
Growth vs Diversity: A Time-Evolution Analysis of the Chemical Space
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02450openalex-snapshot
SynFrag: Synthetic Accessibility Predictor Based on Fragment Assembly Generation in Drug Discovery
inferred← citeshttps://doi.org/10.1021/bk-2016-1222.ch016openalex-snapshot
The Many Facets of Screening Library Design
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/ci500147bopenalex-snapshot
Prediction of Compounds in Different Local Structure–Activity Relationship Environments Using Emerging Chemical Patterns
inferred← citeshttps://doi.org/10.1021/jm401411zopenalex-snapshot
Molecular Similarity in Medicinal Chemistry
inferred← citeshttps://doi.org/10.1093/bioinformatics/btv695openalex-snapshot
Identification of drug–target interaction from interactome network with ‘guilt-by-association’ principle and topology features
inferred← citeshttps://doi.org/10.1101/2024.02.02.578658openalex-snapshot
PKSmart: An Open-Source Computational Model to Predict in vivo Pharmacokinetics of Small Molecules
inferred← citeshttps://doi.org/10.1186/s13321-016-0147-1openalex-snapshot
Leveraging 3D chemical similarity, target and phenotypic data in the identification of drug-protein and drug-adverse effect associations
inferred← citeshttps://doi.org/10.1186/s13321-025-01066-5openalex-snapshot
PKSmart: an open-source computational model to predict intravenous pharmacokinetics of small molecules
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.0119301openalex-snapshot
Systematic Artifacts in Support Vector Regression-Based Compound Potency Prediction Revealed by Statistical and Activity Landscape Analysis
inferred← citeshttps://doi.org/10.2174/0929867324666170830101215openalex-snapshot
Repositioning Drugs for Rare Immune Diseases: Hopes and Challenges for a Precision Medicine
inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-cs3wbopenalex-snapshot
Molecular Similarity: Theory, Applications, and Perspectives
inferred← citeshttps://doi.org/10.48550/arxiv.2002.10625openalex-snapshot
A Node Embedding Framework for Integration of Similarity-based Drug Combination Prediction
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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