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Scaffold Hopping Using Clique Detection Applied to Reduced Graphs

https://doi.org/10.1021/ci050347r
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inferredcites →https://doi.org/10.1002/(sici)1096-987x(19961115)17:14<1653::aid-jcc7>3.0.co;2-kopenalex-snapshot
A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape
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/(sici)1521-3773(19991004)38:19<2896::aid-anie2896>3.0.co;2-3openalex-snapshot
Cascade Reactions in Quantitative Solid-State Syntheses
inferredcites →https://doi.org/10.1016/s1359-6446(02)02411-xopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ci00010a009openalex-snapshot
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inferredcites →https://doi.org/10.1021/ci00055a008openalex-snapshot
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inferredcites →https://doi.org/10.1021/ci025569topenalex-snapshot
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inferredcites →https://doi.org/10.1021/ci025592eopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ci0255937openalex-snapshot
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inferredcites →https://doi.org/10.1021/ci049860fopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ci950274jopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ci9800211openalex-snapshot
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inferredcites →https://doi.org/10.1021/jm9602928openalex-snapshot
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inferredcites →https://doi.org/10.1023/a:1015930826903openalex-snapshot
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inferredcites →https://doi.org/10.1039/b409865jopenalex-snapshot
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inferredcites →https://doi.org/10.1093/comjnl/45.6.631openalex-snapshot
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inferredcites →https://doi.org/10.1145/362342.362367openalex-snapshot
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inferredcites →https://doi.org/10.1145/362342.362369openalex-snapshot
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inferredcites →https://doi.org/10.2174/1386207043328238openalex-snapshot
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inferredcites →https://doi.org/10.2174/1568026053828411openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9780470567623.ch4openalex-snapshot
Data Mining Approaches for Compound Selection and Iterative Screening
inferred← citeshttps://doi.org/10.1002/9780470915110.ch11openalex-snapshot
Fragment‐Based Drug Design: Considerations for Good ADME Properties
inferred← citeshttps://doi.org/10.1002/9783527633326.ch3openalex-snapshot
Ligand‐Based Virtual Screening
inferred← citeshttps://doi.org/10.1002/9783527654307.ch13openalex-snapshot
Perspectives from Medicinal Chemistry
inferred← citeshttps://doi.org/10.1002/9783527665143.ch08openalex-snapshot
Reduced Graphs
inferred← citeshttps://doi.org/10.1002/aris.2009.1440430108openalex-snapshot
Similarity methods in chemoinformatics
inferred← citeshttps://doi.org/10.1002/cmdc.201700482openalex-snapshot
Comparison of Maximum Common Subgraph Isomorphism Algorithms for the Alignment of 2D Chemical Structures
inferred← citeshttps://doi.org/10.1002/ddr.21218openalex-snapshot
Network Measures for Chemical Library Design
inferred← citeshttps://doi.org/10.1002/minf.201000019openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/minf.201500004openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/minf.202200216openalex-snapshot
Exploring isofunctional molecules: Design of a benchmark and evaluation of prediction performance
inferred← citeshttps://doi.org/10.1002/qsar.200610091openalex-snapshot
Scaffold‐Hopping: How Far Can You Jump?
inferred← citeshttps://doi.org/10.1002/sam.10037openalex-snapshot
Turbo similarity searching: Effect of fingerprint and dataset on virtual‐screening performance
inferred← citeshttps://doi.org/10.1002/wcms.5openalex-snapshot
Maximum common subgraph isomorphism algorithms and their applications in molecular science: a review
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_5openalex-snapshot
Similarity Searching Using 2D Structural Fingerprints
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_8openalex-snapshot
Reduced Graphs and Their Applications in Chemoinformatics
inferred← citeshttps://doi.org/10.1007/s00894-008-0302-3openalex-snapshot
ParaFrag—an approach for surface-based similarity comparison of molecular fragments
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00249-2openalex-snapshot
Compound Selection Using Measures of Similarity and Dissimilarity
inferred← citeshttps://doi.org/10.1016/bs.pmch.2017.12.003openalex-snapshot
Big Data in Drug Discovery
inferred← citeshttps://doi.org/10.1016/j.bmc.2007.06.009openalex-snapshot
QSAR studies for the inhibition of the transmembrane isozymes XII and XIV of human carbonic anhydrase with a series of sulfonamides
inferred← citeshttps://doi.org/10.1016/j.cbpa.2006.06.022openalex-snapshot
Streamlining lead discovery by aligning in silico and high-throughput screening
inferred← citeshttps://doi.org/10.1016/j.cbpa.2008.02.015openalex-snapshot
New directions in library design and analysis
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2021.107541openalex-snapshot
High-throughput virtual screening and microsecond MD simulations to identify potential sugar mimic of the solute-binding protein BlAXBP of the ABC transporter from Bifidobacterium animalis subsp. Lactis
inferred← citeshttps://doi.org/10.1016/j.ddtec.2010.10.004openalex-snapshot
‘Fuzziness’ in pharmacophore-based virtual screening and de novo design
inferred← citeshttps://doi.org/10.1016/j.drudis.2012.07.016openalex-snapshot
Graph mining: procedure, application to drug discovery and recent advances
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.06.030openalex-snapshot
Selective Toll-like receptor 7 agonists with novel chromeno[3,4-d]imidazol-4(1H)-one and 2-(trifluoromethyl)quinoline/ quinazoline-4-amine scaffolds
inferred← citeshttps://doi.org/10.1016/j.jmb.2025.168983openalex-snapshot
Masked graph transformer for blood-brain barrier permeability prediction
inferred← citeshttps://doi.org/10.1016/j.jmgm.2009.01.003openalex-snapshot
A comparison of ligand based virtual screening methods and application to corticotropin releasing factor 1 receptor
inferred← citeshttps://doi.org/10.1016/j.jmgm.2023.108447openalex-snapshot
Discovery of the new alpha-glucosidase inhibitor with therapeutic potential in type 2 diabetes mellitus by a novel high-throughput virtual screening and free energy evaluation
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00098openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00409openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00036openalex-snapshot
Efficient Heuristics for Maximum Common Substructure Search
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00136openalex-snapshot
LiSiCA: A Software for Ligand-Based Virtual Screening and Its Application for the Discovery of Butyrylcholinesterase Inhibitors
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00626openalex-snapshot
De Novo Molecule Design by Translating from Reduced Graphs to SMILES
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00820openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acsomega.1c04587openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acsomega.2c00173openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci050465eopenalex-snapshot
Training Similarity Measures for Specific Activities: Application to Reduced Graphs
inferred← citeshttps://doi.org/10.1021/ci060066zopenalex-snapshot
Diversity Space and Its Application to Library Selection and Design
inferred← citeshttps://doi.org/10.1021/ci200627vopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci4002525openalex-snapshot
Exact Parallel Maximum Clique Algorithm for General and Protein Graphs
inferred← citeshttps://doi.org/10.1021/ci4007547openalex-snapshot
inSARa: Intuitive and Interactive SAR Interpretation by Reduced Graphs and Hierarchical MCS-Based Network Navigation
inferred← citeshttps://doi.org/10.1021/ci5003922openalex-snapshot
CLCA: Maximum Common Molecular Substructure Queries within the MetRxn Database
inferred← citeshttps://doi.org/10.1021/ci600387ropenalex-snapshot
Graph-Based Molecular Alignment (GMA)
inferred← citeshttps://doi.org/10.1021/ci600395uopenalex-snapshot
A Database of Historically-Observed Chemical Replacements
inferred← citeshttps://doi.org/10.1021/ci600444gopenalex-snapshot
Representing Clusters Using a Maximum Common Edge Substructure Algorithm Applied to Reduced Graphs and Molecular Graphs
inferred← citeshttps://doi.org/10.1021/ci700007bopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci700099uopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci700130jopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci8000502openalex-snapshot
Evolving Interpretable Structure−Activity Relationships. 1. Reduced Graph Queries
inferred← citeshttps://doi.org/10.1021/ci800051hopenalex-snapshot
Evolving Interpretable Structure−Activity Relationship Models. 2. Using Multiobjective Optimization To Derive Multiple Models
inferred← citeshttps://doi.org/10.1021/ci800250ropenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci800392zopenalex-snapshot
Efficient Exploration of Large Combinatorial Chemistry Spaces by Monomer-Based Similarity Searching
inferred← citeshttps://doi.org/10.1021/ci900072gopenalex-snapshot
Searching Chemical Space with the Bayesian Idea Generator
inferred← citeshttps://doi.org/10.1021/ci900078hopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci9002816openalex-snapshot
Multiobjective Optimization of Pharmacophore Hypotheses: Bias Toward Low-Energy Conformations
inferred← citeshttps://doi.org/10.1021/ja0772041openalex-snapshot
Minimal Pharmacophoric Elements and Fragment Hopping, an Approach Directed at Molecular Diversity and Isozyme Selectivity. Design of Selective Neuronal Nitric Oxide Synthase Inhibitors
inferred← citeshttps://doi.org/10.1021/jm060167oopenalex-snapshot
Do Structurally Similar Ligands Bind in a Similar Fashion?
inferred← citeshttps://doi.org/10.1021/jm0707727openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jm100492zopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jm401045nopenalex-snapshot
Discovery of Pteridin-7(8H)-one-Based Irreversible Inhibitors Targeting the Epidermal Growth Factor Receptor (EGFR) Kinase T790M/L858R Mutant
inferred← citeshttps://doi.org/10.1021/jm8001058openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jm801098aopenalex-snapshot
Detection and Assignment of Common Scaffolds in Project Databases of Lead Molecules
inferred← citeshttps://doi.org/10.1021/jp204022uopenalex-snapshot
Exploration of the Topology of Chemical Spaces with Network Measures
inferred← citeshttps://doi.org/10.1039/9781847558879-00076openalex-snapshot
Pharmacophore-based Virtual Screening in Drug Discovery
inferred← citeshttps://doi.org/10.1039/b609116bopenalex-snapshot
Computer-aided drug design 2005–2007
inferred← citeshttps://doi.org/10.1039/b707856kopenalex-snapshot
Combined similarity and QSPR virtual screening for guest molecules of β-cyclodextrin
inferred← citeshttps://doi.org/10.1039/c0md00156bopenalex-snapshot
Global assessment of scaffold hopping potential for current pharmaceutical targets
inferred← citeshttps://doi.org/10.1186/1752-153x-1-12openalex-snapshot
Fast 3D shape screening of large chemical databases through alignment-recycling
inferred← citeshttps://doi.org/10.1186/s13321-016-0157-zopenalex-snapshot
Ligand-based virtual screening interface between PyMOL and LiSiCA
inferred← citeshttps://doi.org/10.1186/s13321-017-0198-yopenalex-snapshot
Analysis of drug–endogenous human metabolite similarities in terms of their maximum common substructures
inferred← citeshttps://doi.org/10.1186/s13321-022-00634-3openalex-snapshot
Integrating concept of pharmacophore with graph neural networks for chemical property prediction and interpretation
inferred← citeshttps://doi.org/10.1186/s13321-025-01002-7openalex-snapshot
Visualising lead optimisation series using reduced graphs
inferred← citeshttps://doi.org/10.1517/17460441.1.4.311openalex-snapshot
Leadhopping – and beyond
inferred← citeshttps://doi.org/10.1517/17460441.3.9.1011openalex-snapshot
Virtual screening of chemical libraries for drug discovery
inferred← citeshttps://doi.org/10.15476/elte.2019.029openalex-snapshot
Efficient Algorithms for Graph Optimization Problems
inferred← citeshttps://doi.org/10.21203/rs.3.rs-1221390/v1openalex-snapshot
Integrating concept of pharmacophore with Graph Neural Networks for chemical property prediction and interpretation
inferred← citeshttps://doi.org/10.2174/1568026620666200603122000openalex-snapshot
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inferred← citeshttps://doi.org/10.3390/ijms222312751openalex-snapshot
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inferred← citeshttps://doi.org/10.3390/molecules15064382openalex-snapshot
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inferred← citeshttps://doi.org/10.3390/molecules26216669openalex-snapshot
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inferred← citeshttps://doi.org/10.4018/978-1-4666-3604-0.ch058openalex-snapshot
Graph Applications in Chemoinformatics and Structural Bioinformatics
inferred← citeshttps://doi.org/10.4018/978-1-61350-053-8.ch017openalex-snapshot
Graph Applications in Chemoinformatics and Structural Bioinformatics
inferred← citeshttps://doi.org/10.4155/fmc.11.3openalex-snapshot
Graph-Based Similarity Concepts in Virtual Screening
inferred← citeshttps://doi.org/10.6084/m9.figshare.20438262openalex-snapshot
Additional file 1 of Integrating concept of pharmacophore with graph neural networks for chemical property prediction and interpretation
inferred← citeshttps://doi.org/10.70675/6c487b82zef74z4584z8ffaz2a1793756009openalex-snapshot
Identification of new therapeutic targets for cystic fibrosis using systems biology and chemogenomics approaches
inferred← citeshttps://doi.org/10.70675/6d2d07d5zc7aaz4c4bz9512z80b0c8fafa29openalex-snapshot
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