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Systematic Computational Analysis of Structure–Activity Relationships: Concepts, Challenges and Recent Advances
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/9783527613106openalex-snapshot
Handbook of Molecular Descriptors
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.2006.10.005openalex-snapshot
Similarity-based virtual screening using 2D fingerprints
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.jmgm.2004.03.012openalex-snapshot
QSAR and QSPR based solely on surface properties?
inferredcites →https://doi.org/10.1016/s1359-6446(02)02411-xopenalex-snapshot
Why do we need so many chemical similarity search methods?
inferredcites →https://doi.org/10.1016/s1359-6446(97)01079-9openalex-snapshot
QSAR and 3D QSAR in drug design Part 1: methodology
inferredcites →https://doi.org/10.1021/ci060117sopenalex-snapshot
On Outliers and Activity CliffsWhy QSAR Often Disappoints
inferredcites →https://doi.org/10.1021/ci700332kopenalex-snapshot
The Trouble with QSAR (or How I Learned To Stop Worrying and Embrace Fallacy)
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/ci800151mopenalex-snapshot
Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable Selection
inferredcites →https://doi.org/10.1021/ci800302gopenalex-snapshot
Analysis of Neighborhood Behavior in Lead Optimization and Array Design
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/jm00048a012openalex-snapshot
Analysis of linear and nonlinear QSAR data using neural networks
inferredcites →https://doi.org/10.1021/jm00215a002openalex-snapshot
Quantitative structure-activity relations. 7. The bilinear model, a new model for nonlinear dependence of biological activity on hydrophobic character
inferredcites →https://doi.org/10.1021/jm031139yopenalex-snapshot
Fuzzy Pharmacophore Models from Molecular Alignments for Correlation-Vector-Based Virtual Screening
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/jm801070qopenalex-snapshot
Assessment of Additive/Nonadditive Effects in Structure−Activity Relationships: Implications for Iterative Drug Design
inferredcites →https://doi.org/10.1021/jm8014102openalex-snapshot
Elucidation of Structure−Activity Relationship Pathways in Biological Screening Data
inferredcites →https://doi.org/10.1021/jm900107bopenalex-snapshot
Exploration of Structure−Activity Relationship Determinants in Analogue Series
inferredcites →https://doi.org/10.1021/jm960290nopenalex-snapshot
Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors
inferredcites →https://doi.org/10.1038/nbt1186openalex-snapshot
Statistical practice in high-throughput screening data analysis
inferredcites →https://doi.org/10.1038/nrd941openalex-snapshot
Integration of virtual and high-throughput screening
inferredcites →https://doi.org/10.1073/pnas.86.20.8165openalex-snapshot
Searching for pharmacophores in large coordinate data bases and its use in drug design.
inferredcites →https://doi.org/10.1177/1087057104271957openalex-snapshot
Evaluating Real-Life High-Throughput Screening Data
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/10.1002/9781118742785.ch10openalex-snapshot
EXPLORATION OF STRUCTURE–ACTIVITY RELATIONSHIPS (SARs) AND TRANSFER OF KEY ELEMENTS IN LEAD OPTIMIZATION
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/10.1007/978-1-60761-839-3_4openalex-snapshot
Computational Analysis of Activity and Selectivity Cliffs
inferred← citeshttps://doi.org/10.1007/978-3-319-56850-8_8openalex-snapshot
Quantitative Structure-Epigenetic Activity Relationships
inferred← citeshttps://doi.org/10.1007/s00204-010-0528-6openalex-snapshot
Is computational toxicology withering on the vine?
inferred← citeshttps://doi.org/10.1007/s10822-017-0070-1openalex-snapshot
From bird’s eye views to molecular communities: two-layered visualization of structure–activity relationships in large compound data sets
inferred← citeshttps://doi.org/10.1016/b978-0-08-097774-4.00934-7openalex-snapshot
Enantioselective Synthesis
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.03.017openalex-snapshot
Cluster analysis of the DrugBank chemical space using molecular quantum numbers
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.03.030openalex-snapshot
Chemoinformatics: A view of the field and current trends in method 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.nexres.2026.101862openalex-snapshot
Chemometric deconvolution of ATR-FTIR spectra for molecular level separation and characterization of polymeric nanofluids
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00947openalex-snapshot
Using Graph Databases to Investigate Trends in Structure–Activity Relationship Networks
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00661openalex-snapshot
Three-Dimensional Activity Landscape Models of Different Design and Their Application to Compound Mapping and Potency Prediction
inferred← citeshttps://doi.org/10.1021/ci100091eopenalex-snapshot
Rationalizing Three-Dimensional Activity Landscapes and the Influence of Molecular Representations on Landscape Topology and the Formation of Activity Cliffs
inferred← citeshttps://doi.org/10.1021/ci100505mopenalex-snapshot
SAR Monitoring of Evolving Compound Data Sets Using Activity Landscapes
inferred← citeshttps://doi.org/10.1021/ci2001692openalex-snapshot
Extraction of Discontinuous Structure–Activity Relationships from Compound Data Sets through Particle Swarm Optimization
inferred← citeshttps://doi.org/10.1021/ci2002473openalex-snapshot
From Activity Cliffs to Activity Ridges: Informative Data Structures for SAR Analysis
inferred← citeshttps://doi.org/10.1021/ci3003304openalex-snapshot
Growth of Ligand–Target Interaction Data in ChEMBL Is Associated with Increasing and Activity Measurement-Dependent Compound Promiscuity
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/ci900243aopenalex-snapshot
Structural Interpretation of Activity Cliffs Revealed by Systematic Analysis of Structure−Activity Relationships in Analog Series
inferred← citeshttps://doi.org/10.1021/ci900416aopenalex-snapshot
SARANEA: A Freely Available Program To Mine Structure−Activity and Structure−Selectivity Relationship Information in Compound Data Sets
inferred← citeshttps://doi.org/10.1021/jm100933wopenalex-snapshot
Activity Landscape Representations for Structure−Activity Relationship Analysis
inferred← citeshttps://doi.org/10.1021/jm200026bopenalex-snapshot
Local Structural Changes, Global Data Views: Graphical Substructure−Activity Relationship Trailing
inferred← citeshttps://doi.org/10.1021/jm201706bopenalex-snapshot
Exploring Activity Cliffs in Medicinal Chemistry
inferred← citeshttps://doi.org/10.1039/c0md00188kopenalex-snapshot
Comparison of two- and three-dimensional activity landscape representations for different compound data sets
inferred← citeshttps://doi.org/10.1039/c2md00281gopenalex-snapshot
Mechanism-based bipartite matching molecular series graphs to identify structural modifications of receptor ligands that lead to mechanism hopping
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2011.01256.xopenalex-snapshot
Exploring SAR Continuity in the Vicinity of Activity Cliffs
inferred← citeshttps://doi.org/10.1186/s13321-020-00436-5openalex-snapshot
Activity landscape image analysis using convolutional neural networks
inferred← citeshttps://doi.org/10.12688/f1000research.10021.1openalex-snapshot
Design of chemical space networks incorporating compound distance relationships
inferred← citeshttps://doi.org/10.1517/17425255.2011.602066openalex-snapshot
Challenges for computational structure–activity modelling for predicting chemical toxicity: future improvements?
inferred← citeshttps://doi.org/10.1517/17460441.2012.679616openalex-snapshot
Modeling of activity landscapes for drug discovery
inferred← citeshttps://doi.org/10.3390/ijms20215385openalex-snapshot
SAR-mediated Similarity Assessment of the Property Profile for New, Silicon-Based AChE/BChE Inhibitors
inferred← citeshttps://doi.org/10.3390/ijms21186583openalex-snapshot
Consensus-Based Pharmacophore Mapping for New Set of N-(disubstituted-phenyl)-3-hydroxyl-naphthalene-2-carboxamides
inferred← citeshttps://doi.org/10.3390/ijms22052772openalex-snapshot
Design, Synthesis, and Evaluation of Novel 3-Carboranyl-1,8-Naphthalimide Derivatives as Potential Anticancer Agents
inferred← citeshttps://doi.org/10.3390/ijms22073444openalex-snapshot
Synthesis and Hybrid SAR Property Modeling of Novel Cholinesterase Inhibitors
inferred← citeshttps://doi.org/10.3390/ijms22105212openalex-snapshot
Two Decades of 4D-QSAR: A Dying Art or Staging a Comeback?
inferred← citeshttps://doi.org/10.3390/ijms222312826openalex-snapshot
Towards Property Profiling: SYNTHESIS and SAR Probing of New Tetracyclic Diazaphenothiazine Analogues
inferred← citeshttps://doi.org/10.3390/ijms232315078openalex-snapshot
Design, Synthesis and Antimicrobial Properties of New Tetracyclic Quinobenzothiazine Derivatives
inferred← citeshttps://doi.org/10.3390/md13042010openalex-snapshot
Marine Natural Products as Breast Cancer Resistance Protein Inhibitors
inferred← citeshttps://doi.org/10.3390/molecules25184121openalex-snapshot
Biological Activities and ADMET-Related Properties of Novel Set of Cinnamanilides
inferred← citeshttps://doi.org/10.70675/2b63c353z8184z4bbbzbfbcz9ce124edd263openalex-snapshot
New methods of multiscale chemical space analysis : visualization of structure-activity relationships and structural pattern extraction
inferred← citeshttps://doi.org/10.70675/47be351bzc9a1z4e08z8502zead21e001030openalex-snapshot
Nouvelles méthodes électrochimiques pour le criblage d’inhibiteurs de transcétolases
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